# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-10T00:56:55+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'ACS Applied Energy Materials') AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"4514421","19.9594","0.0004","3.5553","0.0001","19.0219","0.0003","90","","90","","90","","1349.83","0.05","173","2","173","2","","","","","","","","3","P c a 21","P 2c -2ac","29","","","","- H7 N5 O2 -","- H7 N5 O2 -","- H84 N60 O24 -","12","3","","Zhao, Gang; Kumar, Dheeraj; Hu, Lu; Shreeve, Jean’ne M.","A Safe and Scaled-Up Route to Inert Ammonia Oxide Hydroxylammonium Azide (H7N5O2), Hydrazinium Azide (H5N5), and Ammonium Azide (H4N4)","ACS Applied Energy Materials","2019","2","9","6919","","10.1021/acsaem.9b01447","","","1.54178","CuKα","","0.0585","0.0402","","","0.093","0.1025","","","","","","0.997","","","","has coordinates","301843","2025-08-21","01:58:44",""
"4514422","8.9331","0.001","3.7824","0.0004","8.6519","0.001","90","","90","","90","","292.34","0.06","173","2","173","2","","","","","","","","2","P m n a","-P 2ac 2","53","","","","- H4 N4 -","- H4 N4 -","- H16 N16 -","4","0.5","","Zhao, Gang; Kumar, Dheeraj; Hu, Lu; Shreeve, Jean’ne M.","A Safe and Scaled-Up Route to Inert Ammonia Oxide Hydroxylammonium Azide (H7N5O2), Hydrazinium Azide (H5N5), and Ammonium Azide (H4N4)","ACS Applied Energy Materials","2019","2","9","6919","","10.1021/acsaem.9b01447","","","0.71073","MoKα","","0.0284","0.0261","","","0.0714","0.0748","","","","","","1.179","","","","has coordinates","301843","2025-08-21","01:58:44",""
"4514423","5.641","0.002","5.521","0.002","11.306","0.004","90","","93.261","0.004","90","","351.5","0.2","243","2","243","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- H5 N5 -","- H5 N5 -","- H20 N20 -","4","1","","Zhao, Gang; Kumar, Dheeraj; Hu, Lu; Shreeve, Jean’ne M.","A Safe and Scaled-Up Route to Inert Ammonia Oxide Hydroxylammonium Azide (H7N5O2), Hydrazinium Azide (H5N5), and Ammonium Azide (H4N4)","ACS Applied Energy Materials","2019","2","9","6919","","10.1021/acsaem.9b01447","","","0.71073","MoKα","","0.0636","0.0454","","","0.1145","0.128","","","","","","1.041","","","","has coordinates","301843","2025-08-21","01:58:44",""
"4514424","15.0653","0.0013","14.1204","0.0012","8.6201","0.0008","90","","90","","90","","1833.7","0.3","128","2","128","2","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C6 H18 Bi I5 N2 -","- C6 H18 Bi I5 N2 -","- C24 H72 Bi4 I20 N8 -","4","1","","Fabian, David M.; Ganose, Alex M.; Ziller, Joseph W.; Scanlon, David O.; Beard, Matthew C.; Ardo, Shane","Influence of One Specific Carbon‒Carbon Bond on the Quality, Stability, and Photovoltaic Performance of Hybrid Organic‒Inorganic Bismuth Iodide Materials","ACS Applied Energy Materials","2019","2","3","1579","","10.1021/acsaem.8b01809","","","0.71073","MoKα","","0.029","0.0282","","","0.0644","0.0646","","","","","","1.15","","","","has coordinates","219528","2020-10-21","18:00:00",""
"4514425","8.4726","0.001","12.2421","0.0015","17.789","0.002","92.014","0.002","92.398","0.002","108.002","0.001","1751","0.4","88","2","88","2","","","","","","","","6","P -1","-P 1","2","","","","- C10 H34 Bi2 I9 N3 O -","- C10 H34 Bi2 I9 N3 O -","- C20 H68 Bi4 I18 N6 O2 -","2","1","","Fabian, David M.; Ganose, Alex M.; Ziller, Joseph W.; Scanlon, David O.; Beard, Matthew C.; Ardo, Shane","Influence of One Specific Carbon‒Carbon Bond on the Quality, Stability, and Photovoltaic Performance of Hybrid Organic‒Inorganic Bismuth Iodide Materials","ACS Applied Energy Materials","2019","2","3","1579","","10.1021/acsaem.8b01809","","","0.71073","MoKα","","0.0844","0.0685","","","0.1352","0.1406","","","","","","1.18","","","","has coordinates,has disorder","219529","2020-10-21","18:00:00",""
"4514426","6.7814","0.0014","7.0285","0.0013","13.685","0.003","83.681","0.006","76.004","0.006","86.514","0.006","628.7","0.2","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C7 H10 N8 O5 S -","- C7 H10 N8 O5 S -","- C14 H20 N16 O10 S2 -","2","1","","Tang, Yongxing; He, Chunlin; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean’ne M.","Aminonitro Groups Surrounding a Fused Pyrazolotriazine Ring: A Superior Thermally Stable and Insensitive Energetic Material","ACS Applied Energy Materials","2019","2","3","2263","","10.1021/acsaem.9b00049","","","0.71073","MoKα","","0.1497","0.058","","","0.1239","0.1568","","","","","","0.979","","","","has coordinates,has disorder","219530","2020-10-21","18:00:00",""
"4514427","6.3191","0.0009","6.5094","0.0009","9.7727","0.0014","102.679","0.007","95.11","0.008","106.715","0.006","370.6","0.09","566","2","566","2","","","","","","","","5","P -1","-P 1","2","","","","- C3 H4 N5 Na O5 -","- C3 H4 N5 Na O5 -","- C6 H8 N10 Na2 O10 -","2","1","","Zhang, Jichuan; Zhang, Jiaheng; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean’ne M.","Sodium and Potassium 3,5-Dinitro-4-hydropyrazolate: Three-Dimensional Metal–Organic Frameworks as Promising Super-heat-resistant Explosives","ACS Applied Energy Materials","2019","","","","","10.1021/acsaem.9b01608","","","1.54178","CuKα","","0.0597","0.0591","","","0.1834","0.1846","","","","","","1.152","","","","has coordinates","301843","2025-08-21","01:58:44",""
"4514428","17.383","0.001","6.7043","0.0004","17.0965","0.001","90","","120.034","0.001","90","","1724.91","0.18","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C3 H4 N4 Na2 O7 -","- C3 H4 N4 Na2 O7 -","- C24 H32 N32 Na16 O56 -","8","1","","Zhang, Jichuan; Zhang, Jiaheng; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean’ne M.","Sodium and Potassium 3,5-Dinitro-4-hydropyrazolate: Three-Dimensional Metal‒Organic Frameworks as Promising Super-heat-resistant Explosives","ACS Applied Energy Materials","2019","","","","","10.1021/acsaem.9b01608","","","0.71073","MoKα","","0.034","0.0282","","","0.0751","0.0784","","","","","","1.033","","","","has coordinates","219532","2020-10-21","18:00:00",""
"4514429","4.2521","0.0002","26.1866","0.0013","7.0234","0.0004","90","","107.021","0.0019","90","","747.78","0.07","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C3 K2 N4 O5 -","- C3 K2 N4 O5 -","- C12 K8 N16 O20 -","4","1","","Zhang, Jichuan; Zhang, Jiaheng; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean’ne M.","Sodium and Potassium 3,5-Dinitro-4-hydropyrazolate: Three-Dimensional Metal‒Organic Frameworks as Promising Super-heat-resistant Explosives","ACS Applied Energy Materials","2019","","","","","10.1021/acsaem.9b01608","","","0.71073","MoKα","","0.0475","0.0322","","","0.0736","0.0792","","","","","","1.036","","","","has coordinates","219533","2020-10-21","18:00:00",""
"4515256","9.0016","0.0003","10.0412","0.0002","15.461","0.0006","92.633","0.002","106.665","0.003","97.402","0.002","1322.56","0.08","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C20 H16 N2 O4 -","- C20 H16 N2 O4 -","- C40 H32 N4 O8 -","2","1","","Lou, Xiaobing; Geng, Fushan; Hu, Bei; Li, Chao; Shen, Ming; Hu, Bingwen","Reversible High-Voltage N-Redox Chemistry in Metal–Organic Frameworks for High-Rate Anion-Intercalation Batteries","ACS Applied Energy Materials","2018","2","1","413","","10.1021/acsaem.8b01428","","x-ray","1.54184","CuKα","","0.087","0.0789","","","0.2322","0.2417","","","","","","1.1","","","","has coordinates","301843","2025-08-21","01:58:45",""
"4515257","15.3952","0.0002","18.0382","0.0002","18.1058","0.0002","90","","102.027","0.001","90","","4917.64","0.1","100.01","0.1","100.01","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C45 H56 N8 O12 Zn2 -","- C45 H56 N8 O12 Zn2 -","- C180 H224 N32 O48 Zn8 -","4","1","","Lou, Xiaobing; Geng, Fushan; Hu, Bei; Li, Chao; Shen, Ming; Hu, Bingwen","Reversible High-Voltage N-Redox Chemistry in Metal‒Organic Frameworks for High-Rate Anion-Intercalation Batteries","ACS Applied Energy Materials","2018","2","1","413","","10.1021/acsaem.8b01428","","x-ray","1.54184","CuKα","","0.072","0.0647","","","0.1751","0.1808","","","","","","1.044","","","","has coordinates","225424","2020-10-21","18:00:00",""
"4515258","11.115","0.003","13.164","0.004","16.625","0.005","90","","94.204","0.007","90","","2426","1.2","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C29 H24 Al0.57 Ga0.43 N3 O4 -","- C29 H24 Al0.567 Ga0.433 N3 O4 -","- C116 H96 Al2.268 Ga1.732 N12 O16 -","4","1","","Dai, Chenghu; Wei, Zhixian; Chen, Zhen; Yan, Xueyu; Fan, Jihui; Yang, Yiying; Pang, Zhiyong; Han, Shenghao","Homogeneous Alloy-like Organic Single Crystals Based on Nonplanar 8-Hydroxyquinoline Metallic Complexes: A Novel Pathway to Supramolecular Crystals with an Arbitrarily Adjustable Stoichiometric Ratio","ACS Applied Energy Materials","2018","1","8","4367","","10.1021/acsaem.8b00996","","","0.71073","MoKα","","0.0869","0.0514","","","0.122","0.1538","","","","","","1.027","","","","has coordinates,has disorder","225425","2020-10-21","18:00:00",""
"4515259","8.3965","0.0016","9.4271","0.0019","15.415","0.003","73.805","0.005","77.853","0.005","75.274","0.005","1120.4","0.4","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","5-(3,5,6-tris(1H-tetrazol-5-yl)pyrazin-2-yl)-1H-tetrazol-4-ium hydroxonium bis(hydrogen sulfate) trihydrate","","- C8 H16 N18 O12 S2 -","- C8 H16 N18 O12 S2 -","- C16 H32 N36 O24 S4 -","2","1","","Witkowski, Tomasz G.; Sebastiao, Elena; Gabidullin, Bulat; Hu, Anguang; Zhang, Fan; Murugesu, Muralee","2,3,5,6-Tetra(1H-tetrazol-5-yl)pyrazine: A Thermally Stable Nitrogen-Rich Energetic Material","ACS Applied Energy Materials","2018","1","2","589","","10.1021/acsaem.7b00138","","","0.71073","MoKα","","0.1412","0.0529","","","0.1133","0.15","","","","","","0.985","","","","has coordinates,has disorder","301843","2025-08-21","01:58:45",""
"4515260","14.614","0.011","6.058","0.004","14.036","0.01","90","","92.05","0.011","90","","1241.8","1.5","200","2","200","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2,3,5,6-tetra(1H-tetrazol-5-yl)pyrazine bis tetrahydrofuran solvate dihydrate","","- C16 H24 N18 O4 -","- C16 H24 N18 O4 -","- C32 H48 N36 O8 -","2","0.5","","Witkowski, Tomasz G.; Sebastiao, Elena; Gabidullin, Bulat; Hu, Anguang; Zhang, Fan; Murugesu, Muralee","2,3,5,6-Tetra(1H-tetrazol-5-yl)pyrazine: A Thermally Stable Nitrogen-Rich Energetic Material","ACS Applied Energy Materials","2018","1","2","589","","10.1021/acsaem.7b00138","","","0.71073","MoKα","","0.0949","0.0618","","","0.1618","0.1828","","","","","","1.039","","","","has coordinates","301843","2025-08-21","01:58:45",""
"4515261","20.4309","0.0005","7.7088","0.0002","13.2611","0.0004","90","","90","","90","","2088.59","0.1","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C3 H15 Bi2 Cl9 N3 -","- C3 H15 Bi2 Cl9 N3 -","- C12 H60 Bi8 Cl36 N12 -","4","0.5","","Ahmad, Khursheed; Ansari, Shagufi Naz; Natarajan, Kaushik; Mobin, Shaikh M.","Design and Synthesis of 1D-Polymeric Chain Based [(CH3NH3)3Bi2Cl9]n Perovskite: A New Light Absorber Material for Lead Free Perovskite Solar Cells","ACS Applied Energy Materials","2018","1","6","2405","","10.1021/acsaem.8b00437","","","0.71073","MoKα","","0.0492","0.0445","","","0.1132","0.1177","","","","","","1.176","","","","has coordinates","225428","2020-10-21","18:00:00",""
"4515262","4.9245","0.0002","10.6166","0.0005","18.9713","0.0008","79.374","0.002","86.96","0.001","84.946","0.002","970.36","0.07","295","2","295","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H20 Co4 O14 -","- C15 H20 Co4 O14 -","- C30 H40 Co8 O28 -","2","1","","Song, Xueling; Peng, Chengdong; Fei, Honghan","Enhanced Electrocatalytic Oxygen Evolution by Exfoliation of a Metal‒Organic Framework Containing Cationic One-Dimensional [Co4(OH)2]6+ Chains","ACS Applied Energy Materials","2018","1","6","2446","","10.1021/acsaem.8b00659","","","0.71073","MoKα","","0.0752","0.0537","","","0.1333","0.1482","","","","","","1.039","","","","has coordinates","225429","2020-10-21","18:00:00",""
"4515263","10.46","0.003","25.154","0.007","15.808","0.004","90","","98.373","0.004","90","","4114.9","1.9","150","","150","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C38 H50 Ir N5 O11 P2 -","- C38 H40 Ir N5 O11 P2 -","- C152 H160 Ir4 N20 O44 P8 -","4","1","","Kobayashi, Atsushi; Watanabe, Shuhei; Yoshida, Masaki; Kato, Masako","Importance of the Molecular Orientation of an Iridium(III)-Heteroleptic Photosensitizer Immobilized on TiO2 Nanoparticles","ACS Applied Energy Materials","2018","1","6","2882","","10.1021/acsaem.8b00538","","","0.71075","MoKα","","0.0954","0.0799","","","0.1408","0.1486","","","","","","1.196","","","","has coordinates","225430","2020-10-21","18:00:00",""
"4515264","22.777","0.008","22.777","0.008","13.338","0.005","90","","90","","120","","5993","4","296","2","296","2","","","","","","","","7","P 31 2 1","P 31 2""","152","","","","- C36 H43 Mo12 N6 O41 P Zn4 -","- C36 H38 Mo12 N6 O41 P Zn4 -","- C108 H114 Mo36 N18 O123 P3 Zn12 -","3","0.5","","Cheng, Weiwei; Shen, Feng-Cui; Xue, Yun-shan; Luo, Ximing; Fang, Min; Lan, Ya-Qian; Xu, Yan","A Pair of Rare Three-Dimensional Chiral Polyoxometalate-Based Metal‒Organic Framework Enantiomers Featuring Superior Performance as the Anode of Lithium-Ion Battery","ACS Applied Energy Materials","2018","1","9","4931","","10.1021/acsaem.8b00938","","","0.71073","MoKα","","0.054","0.0463","","","0.1402","0.1463","","","","","","1.131","","","","has coordinates","225431","2020-10-21","18:00:00",""
"4515265","22.711","0.003","22.711","0.003","13.3033","0.0019","90","","90","","120","","5942.4","1.4","296","2","296","2","","","","","","","","7","P 32 2 1","P 32 2""","154","","","","- C36 H43 Mo12 N6 O41 P Zn4 -","- C36 H38 Mo12 N6 O41 P Zn4 -","- C108 H114 Mo36 N18 O123 P3 Zn12 -","3","0.5","","Cheng, Weiwei; Shen, Feng-Cui; Xue, Yun-shan; Luo, Ximing; Fang, Min; Lan, Ya-Qian; Xu, Yan","A Pair of Rare Three-Dimensional Chiral Polyoxometalate-Based Metal‒Organic Framework Enantiomers Featuring Superior Performance as the Anode of Lithium-Ion Battery","ACS Applied Energy Materials","2018","1","9","4931","","10.1021/acsaem.8b00938","","","0.71073","MoKα","","0.0813","0.0566","","","0.1549","0.1697","","","","","","1.066","","","","has coordinates","225432","2020-10-21","18:00:00",""
"4515266","12.882","0.004","61.295","0.015","16.037","0.004","90","","106.93","0.004","90","","12114","6","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C85 H88 I10 N12 O16 Pb3 -","- C85 H88 I10 N12 O16 Pb3 -","- C340 H352 I40 N48 O64 Pb12 -","4","1","","Li, Xiaomin; Yang, Jin; Song, Ziyi; Chen, Ruiping; Ma, Lulu; Li, Haining; Jia, Jiong; Meng, Jiao; Li, Xuan; Yi, Mingdong; Sun, Xuan","Naphthalene Diimide Ammonium Directed Single-Crystalline Perovskites with “Atypical” Ambipolar Charge Transport Signatures in Two-Dimensional Limit","ACS Applied Energy Materials","2018","1","9","4467","","10.1021/acsaem.8b00988","","","0.71073","MoKα","","0.1167","0.0952","","","0.2633","0.2878","","","","","","1.042","","","","has coordinates","225433","2020-10-21","18:00:00",""
"4515267","11.8505","0.0005","12.9199","0.0006","13.3596","0.0006","90","","110.17","0.001","90","","1920.01","0.15","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H16 B2 F4 N4 -","- C22 H16 B2 F4 N4 -","- C88 H64 B8 F16 N16 -","4","1","","Golden, Jessica H.; Estergreen, Laura; Porter, Tyler; Tadle, Abegail C.; Sylvinson M. R., Daniel; Facendola, John W.; Kubiak, Clifford P.; Bradforth, Stephen E.; Thompson, Mark E.","Symmetry-Breaking Charge Transfer in Boron Dipyridylmethene (DIPYR) Dimers","ACS Applied Energy Materials","2018","1","3","1083","","10.1021/acsaem.7b00214","","","0.71073","MoKα","","0.0409","0.0365","","","0.102","0.1061","","","","","","1.043","","","","has coordinates","225434","2020-10-21","18:00:00",""
"4515268","27.274","0.005","11.91","0.002","23.368","0.004","90","","115.244","0.011","90","","6866","2","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","bis_alpha_DIPYR","","","- C41 H31 B2 F4 N4 -","- C41 H31 B2 F4 N4 -","- C328 H248 B16 F32 N32 -","8","1","","Golden, Jessica H.; Estergreen, Laura; Porter, Tyler; Tadle, Abegail C.; Sylvinson M. R., Daniel; Facendola, John W.; Kubiak, Clifford P.; Bradforth, Stephen E.; Thompson, Mark E.","Symmetry-Breaking Charge Transfer in Boron Dipyridylmethene (DIPYR) Dimers","ACS Applied Energy Materials","2018","1","3","1083","","10.1021/acsaem.7b00214","","","1.54178","CuKα","","0.163","0.1248","","","0.3071","0.3431","","","","","","1.211","","","","has coordinates","225435","2020-10-21","18:00:00",""
"4516224","7.5459","0.0008","15.0295","0.0013","6.8209","0.0006","90","","107.247","0.004","90","","738.78","0.12","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C4 H12 N18 O4 Zn -","- C4 H12 N18 O4 Zn -","- C8 H24 N36 O8 Zn2 -","2","0.5","","Wu, Bo; Lai, Yuan; Qi, Xiufang; Du, Huiying; Pei, Chonghua","Facile Synthesis and Accelerated Combustion Effect of Micro-/Nanostructured Amorphous and Crystalline Metal Coordination Compounds Based on N,N-Bis[1H-tetrazol-5-yl]amine","ACS Applied Energy Materials","2019","","","","","10.1021/acsaem.9b01743","","","0.71073","MoKα","","0.0729","0.0464","","","0.1052","0.1154","","","","","","1.049","","","","has coordinates","301843","2025-08-21","01:58:46",""
"4516225","6.3211","0.0004","12.4338","0.0008","18.4599","0.001","90","","90","","90","","1450.86","0.15","173","2","173","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C4 H11 N18 Na O3 -","- C4 H11 N18 Na O3 -","- C16 H44 N72 Na4 O12 -","4","1","","Wu, Bo; Lai, Yuan; Qi, Xiufang; Du, Huiying; Pei, Chonghua","Facile Synthesis and Accelerated Combustion Effect of Micro-/Nanostructured Amorphous and Crystalline Metal Coordination Compounds Based on N,N-Bis[1H-tetrazol-5-yl]amine","ACS Applied Energy Materials","2019","","","","","10.1021/acsaem.9b01743","","","0.71073","MoKα","","0.0822","0.0464","","","0.0833","0.0949","","","","","","1.048","","","","has coordinates","227802","2020-10-21","18:00:00",""
"4517433","9.7229","0.0001","9.7229","0.0001","58.2467","0.0008","90","","90","","120","","4768.63","0.1","293","2","293","2","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- K2 Mo15 Se19 -","- K2 Mo15 Se19 -","- K12 Mo90 Se114 -","6","0.166667","","Daigre, Gilles; Gougeon, Patrick; Gall, Philippe; Merdrignac-Conanec, Odile; Al Rahal Al Orabi, Rabih; Gautier, Régis; Dauscher, Anne; Candolfi, Christophe; Lenoir, Bertrand","Unravelling the Beneficial Influence of Ag insertion on the Thermoelectric Properties of the Cluster Compound K2Mo15Se19","ACS Applied Energy Materials","2020","","","","","10.1021/acsaem.9b02488","","","0.71069","MoKα","","0.0662","0.031","","","0.052","0.0588","","","","","","1.058","","","","has coordinates","248371","2020-10-21","18:00:00",""
"4517434","9.9615","0.0001","9.9615","0.0001","57.5198","0.0009","90","","90","","120","","4943.08","0.1","293","2","293","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- Ag2.19 K2 Mo15 Se19 -","- Ag2.2182 K2 Mo15 Se19 -","- Ag13.3092 K12 Mo90 Se114 -","6","0.166667","","Daigre, Gilles; Gougeon, Patrick; Gall, Philippe; Merdrignac-Conanec, Odile; Al Rahal Al Orabi, Rabih; Gautier, Régis; Dauscher, Anne; Candolfi, Christophe; Lenoir, Bertrand","Unravelling the Beneficial Influence of Ag insertion on the Thermoelectric Properties of the Cluster Compound K2Mo15Se19","ACS Applied Energy Materials","2020","","","","","10.1021/acsaem.9b02488","","","0.71069","MoKα","","0.0551","0.0296","","","0.0485","0.0549","","","","","","1.14","","","","has coordinates","248372","2020-10-21","18:00:00",""
"4517673","14.2654","0.0007","3.6291","0.0002","17.9154","0.0009","90","","108.205","0.002","90","","881.06","0.08","296","2","296","2","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C3 H7 N11 O2 -","- C3 H7 N11 O2 -","- C12 H28 N44 O8 -","4","1","","Hu, Lu; He, Chunlin; Zhao, Gang; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean’ne M.","Selecting Suitable Substituents for Energetic Materials Based on a Fused Triazolo-[1,2,4,5]tetrazine Ring","ACS Applied Energy Materials","2020","","","","","10.1021/acsaem.0c00487","","","0.71073","MoKα","","0.0588","0.041","","","0.0855","0.0937","","","","","","1.019","","","","has coordinates","301843","2025-08-21","01:59:38",""
"4517674","7.3142","0.0014","6.1257","0.0012","9.7254","0.0018","90","","108.356","0.004","90","","413.57","0.14","296","2","296","2","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C3 H5 N9 O4 -","- C3 H5 N9 O4 -","- C6 H10 N18 O8 -","2","0.5","","Hu, Lu; He, Chunlin; Zhao, Gang; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean’ne M.","Selecting Suitable Substituents for Energetic Materials Based on a Fused Triazolo-[1,2,4,5]tetrazine Ring","ACS Applied Energy Materials","2020","","","","","10.1021/acsaem.0c00487","","","0.71073","MoKα","","0.0987","0.0488","","","0.126","0.1483","","","","","","0.994","","","","has coordinates","301843","2025-08-21","01:59:38",""
"4517675","3.9941","0.0003","6.9994","0.0005","7.9791","0.0006","76.766","0.002","76.857","0.003","79.825","0.003","209.62","0.03","296","2","296","2","","","","","","","","4","P 1","P 1","1","","","","- C3 H6 N10 O3 -","- C3 H6 N10 O3 -","- C3 H6 N10 O3 -","1","1","","Hu, Lu; He, Chunlin; Zhao, Gang; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean’ne M.","Selecting Suitable Substituents for Energetic Materials Based on a Fused Triazolo-[1,2,4,5]tetrazine Ring","ACS Applied Energy Materials","2020","","","","","10.1021/acsaem.0c00487","","","0.71073","MoKα","","0.0616","0.0417","","","0.0856","0.0956","","","","","","1.02","","","","has coordinates","301843","2025-08-21","01:59:38",""
"4517676","3.9372","0.0001","6.0659","0.0002","33.8775","0.0008","90","","92.5425","0.001","90","","808.29","0.04","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C3 H6 N10 O -","- C3 H6 N10 O -","- C12 H24 N40 O4 -","4","1","","Hu, Lu; He, Chunlin; Zhao, Gang; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean’ne M.","Selecting Suitable Substituents for Energetic Materials Based on a Fused Triazolo-[1,2,4,5]tetrazine Ring","ACS Applied Energy Materials","2020","","","","","10.1021/acsaem.0c00487","","","1.54178","CuKα","","0.0477","0.0379","","","0.0869","0.0919","","","","","","1.131","","","","has coordinates","301843","2025-08-21","01:59:38",""
"4517875","10.8185","0.0002","16.2139","0.0005","22.5926","0.0006","107.709","0.003","95.3396","0.0019","90.349","0.002","3756.32","0.18","150","0.1","150","0.1","","","","","","","","5","P -1","-P 1","2","","4,4',4'',4'''-(5,5-dimethoxycyclopenta-1,3-diene-1,2,3,4-tetrayl)tetrakis(N,N-bis(4-methoxyphenyl)aniline)","","- C88 H79 Cl3 N4 O10 -","- C88 H79 Cl3 N4 O10 -","- C176 H158 Cl6 N8 O20 -","2","1","","Akin, Seckin; Bauer, Michael; Uchida, Ryusuke; Arora, Neha; Jacopin, Gwenole; Liu, Yuhang; Hertel, Dirk; Meerholz, Klaus; Mena-Osteritz, Elena; Bäuerle, Peter; Zakeeruddin, Shaik Mohammed; Dar, M. Ibrahim; Grätzel, Michael","Cyclopentadithiophene-Based Hole-Transporting Material for Highly Stable Perovskite Solar Cells with Stabilized Efficiencies Approaching 21%","ACS Applied Energy Materials","2020","","","","","10.1021/acsaem.0c00811","","x-ray","1.54184","CuKα","","0.0655","0.0535","","","0.1438","0.1544","","","","","","1.032","","","","has coordinates,has disorder","301843","2025-08-21","01:59:38",""
"4518190","24.13","0.002","14.8945","0.0012","19.8961","0.0016","90","","127.18","0.009","90","","5697.3","1.1","339.98","0.1","339.98","0.1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C23 H23 Co2 O18.5 -","- C23 H23 Co2 O18.5 -","- C184 H184 Co16 O148 -","8","1","","Chen, Junling; Zhang, Heng; Li, Bo; Yang, Jingzhi; Li, Xiongwen; Zhang, Tiexin; He, Cheng; Duan, Chunying; Wang, Liya","Bioinspired Carboxylate‒Water Coordination Polymers with Hydrogen-Bond Clusters and Local Coordination Flexibility for Electrochemical Water Splitting","ACS Applied Energy Materials","2020","","","","","10.1021/acsaem.0c01552","","","0.71073","MoKα","","0.1092","0.091","","","0.2644","0.2789","","","","","","1.061","","","","has coordinates","258645","2020-10-30","22:10:59",""
"4518191","24.1793","0.0005","14.7682","0.0003","19.8874","0.0004","90","","127.327","0.002","90","","5647","0.2","106","5","106","5","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C23 H9 Co2 D17 O20 -","- C23 H9 Co2 D17 O20 -","- C184 H72 Co16 D136 O160 -","8","1","","Chen, Junling; Zhang, Heng; Li, Bo; Yang, Jingzhi; Li, Xiongwen; Zhang, Tiexin; He, Cheng; Duan, Chunying; Wang, Liya","Bioinspired Carboxylate‒Water Coordination Polymers with Hydrogen-Bond Clusters and Local Coordination Flexibility for Electrochemical Water Splitting","ACS Applied Energy Materials","2020","","","","","10.1021/acsaem.0c01552","","","0.71073","MoKα","","0.0462","0.0434","","","0.1112","0.1127","","","","","","1.124","","","","has coordinates","258646","2020-10-30","22:11:44",""
"4518192","24.2658","0.0005","14.8227","0.0002","19.8121","0.0003","90","","127.678","0.002","90","","5640","0.2","293.15","","293.15","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C23 H26 Ni2 O20 -","- C23 H26 Ni2 O20 -","- C184 H208 Ni16 O160 -","8","1","","Chen, Junling; Zhang, Heng; Li, Bo; Yang, Jingzhi; Li, Xiongwen; Zhang, Tiexin; He, Cheng; Duan, Chunying; Wang, Liya","Bioinspired Carboxylate‒Water Coordination Polymers with Hydrogen-Bond Clusters and Local Coordination Flexibility for Electrochemical Water Splitting","ACS Applied Energy Materials","2020","","","","","10.1021/acsaem.0c01552","","","0.71073","MoKα","","0.0424","0.0361","","","0.0909","0.0936","","","","","","1.117","","","","has coordinates","258647","2020-10-30","22:12:15",""
"4518193","24.264","0.0007","14.8592","0.0003","19.8821","0.0006","90","","127.529","0.003","90","","5684.8","0.3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C23 H26 Co2 O20 -","- C23 H26 Co2 O20 -","- C184 H208 Co16 O160 -","8","1","","Chen, Junling; Zhang, Heng; Li, Bo; Yang, Jingzhi; Li, Xiongwen; Zhang, Tiexin; He, Cheng; Duan, Chunying; Wang, Liya","Bioinspired Carboxylate‒Water Coordination Polymers with Hydrogen-Bond Clusters and Local Coordination Flexibility for Electrochemical Water Splitting","ACS Applied Energy Materials","2020","","","","","10.1021/acsaem.0c01552","","","0.71073","MoKα","","0.0357","0.0335","","","0.0883","0.0895","","","","","","1.123","","","","has coordinates","258648","2020-10-30","22:12:42",""
"4518396","38.361","0.003","15.8528","0.0012","17.6645","0.0012","90","","100.831","0.004","90","","10550.9","1.4","173","2","173","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C110 H172 N4 O6 Si2 Zn -","- C110 H172 N4 O6 Si2 Zn -","- C440 H688 N16 O24 Si8 Zn4 -","4","0.5","","Choi, Sunghan; Kim, Chul Hoon; Baeg, Jin-Ook; Son, Ho-Jin; Pac, Chyongjin; Kang, Sang Ook","Collisional Electron Transfer Route between Homogeneous Porphyrin Dye and Catalytic TiO2/Re(I) Particles for CO2 Reduction","ACS Applied Energy Materials","2020","3","12","11581","11596","10.1021/acsaem.0c01300","","","0.71073","MoKα","","0.1247","0.0767","","","0.1811","0.2268","","","","","","1.066","","","","has coordinates","260394","2021-01-03","18:58:08",""
"4518445","8.3684","0.0005","33.246","0.002","20.5563","0.0012","90","","90.112","0.001","90","","5719.1","0.6","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H28 Fe9 N7 S10 -","- C7 H28 Fe9 N7 S10 -","- C56 H224 Fe72 N56 S80 -","8","2","","Harmer, Colin P.; Pak, Chongin; Greenfield, Joshua T.; Adeyemi, Adedoyin N.; Gamage, Eranga H.; Kovnir, Kirill","Non-innocent Intercalation of Diamines into Tetragonal FeS Superconductor","ACS Applied Energy Materials","2021","4","1","42","46","10.1021/acsaem.0c02996","","","0.71073","MoKα","","0.0694","0.0446","","","0.1018","0.1135","","","","","","1.033","","","","has coordinates","261397","2021-02-03","19:06:30",""
"4518778","7.1681","0.0002","7.1681","0.0002","7.2748","0.0003","90","","90","","90","","373.79","0.02","","","","","","","","","","","","3","P -4 21 c","P -4 2n","114","Na2.97SbS3.97Cl0.03 tetragonal","","","- M4 Na2.97 Sb -","- M4 Na2.97 Sb -","- M8 Na5.94 Sb2 -","2","0.25","","Gamo, Hirotada; Phuc, Nguyen Huu Huy; Muto, Hiroyuki; Matsuda, Atsunori","Effects of Substituting S with Cl on the Structural and Electrochemical Characteristics of Na3SbS4 Solid Electrolytes","ACS Applied Energy Materials","2021","4","6","6125","6134","10.1021/acsaem.1c00927","powder diffraction","","1.54059","CuKα~1~","","0.0205","","","","","","0.01887","0.03816","1.6259","","","","","","","has coordinates","266946","2021-07-04","01:22:31",""
"4518779","7.1653","0.0001","7.1653","0.0001","7.2896","0.0002","90","","90","","90","","374.259","0.013","","","","","","","","","","","","3","P -4 21 c","P -4 2n","114","Na3SbS4 tetragonal","","","- Na3 S4 Sb -","- Na3 S4 Sb -","- Na6 S8 Sb2 -","2","0.25","","Gamo, Hirotada; Phuc, Nguyen Huu Huy; Muto, Hiroyuki; Matsuda, Atsunori","Effects of Substituting S with Cl on the Structural and Electrochemical Characteristics of Na3SbS4 Solid Electrolytes","ACS Applied Energy Materials","2021","4","6","6125","6134","10.1021/acsaem.1c00927","powder diffraction","","1.54059","CuKα~1~","","0.02236","","","","","","0.02309","0.03194","1.516","","","","","","","has coordinates","266946","2021-07-04","01:22:42",""
"4518913","13.43","0.03","13.43","0.03","19.15","0.05","90","","90","","90","","3454","14","240","2","240","2","","","","","","","","4","I 41/a c d :2","-I 4bd 2c","142","","","","- Ga Na3 Se4 Zn -","- Ga Na3 Se4 Zn -","- Ga16 Na48 Se64 Zn16 -","16","0.5","","Balijapelly, Srikanth; Zhang, Qi; Sandineni, Prashanth; Adhikary, Amit; Mohapatra, Sudip; Sundaramoorthy, Santhoshkumar; Gerasimchuck, Nikolay; Chernatynskiy, Aleksandr V.; Choudhury, Amitava","High Sodium-Ion Conductivity in Interlocked Quaternary Chalcogenides Built with Supertetrahedral Building Units","ACS Applied Energy Materials","2021","","","","","10.1021/acsaem.1c01270","","","0.71073","MoKα","","0.0313","0.0229","","","0.0545","0.0566","","","","","","1.057","","","","has coordinates","267695","2021-07-22","21:11:53",""
"4518914","12.925","0.002","12.925","0.002","18.623","0.003","90","","90","","90","","3111.1","0.8","293","2","293","2","","","","","","","","4","I 41/a c d :2","-I 4bd 2c","142","","","","- Ga Na3 S4 Zn -","- Ga Na3 S4 Zn -","- Ga16 Na48 S64 Zn16 -","16","0.5","","Balijapelly, Srikanth; Zhang, Qi; Sandineni, Prashanth; Adhikary, Amit; Mohapatra, Sudip; Sundaramoorthy, Santhoshkumar; Gerasimchuck, Nikolay; Chernatynskiy, Aleksandr V.; Choudhury, Amitava","High Sodium-Ion Conductivity in Interlocked Quaternary Chalcogenides Built with Supertetrahedral Building Units","ACS Applied Energy Materials","2021","","","","","10.1021/acsaem.1c01270","","","0.71073","MoKα","","0.0279","0.0244","","","0.0621","0.0655","","","","","","1.087","","","","has coordinates","267696","2021-07-22","21:12:19",""
"4519028","17.1942","0.0011","23.7369","0.0013","12.5316","0.0015","90","","114.558","0.001","90","","4651.9","0.7","100","0.2","100","0.2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C56 H59 B N4 O3 -","- C56 H59 B N4 O3 -","- C224 H236 B4 N16 O12 -","4","0.5","","Leonardus, Mario; Rameez, Mohammad; Wu, Wen-Ti; Hung, Chen-Hsiung","Tuning Alkyl Chain Lengths of Oxasmaragdyrins-B(OR)2 for Optimizing Hole-Transport and Efficiency in Perovskite Solar Cells","ACS Applied Energy Materials","2021","4","9","9090","9098","10.1021/acsaem.1c01383","","","0.71073","MoKα","","0.0572","0.044","","","0.1126","0.1243","","","","","","1.029","","","","has coordinates","269455","2021-10-03","18:12:17",""
"4519029","18.8852","0.0006","16.4624","0.0005","24.9219","0.0008","90","","90","","90","","7748.1","0.4","100","0.2","100","0.2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C48 H43 B N4 O3 -","- C48 H43 B N4 O3 -","- C384 H344 B8 N32 O24 -","8","1","","Leonardus, Mario; Rameez, Mohammad; Wu, Wen-Ti; Hung, Chen-Hsiung","Tuning Alkyl Chain Lengths of Oxasmaragdyrins-B(OR)2 for Optimizing Hole-Transport and Efficiency in Perovskite Solar Cells","ACS Applied Energy Materials","2021","4","9","9090","9098","10.1021/acsaem.1c01383","","","0.71073","MoKα","","0.1076","0.0507","","","0.1022","0.126","","","","","","1.022","","","","has coordinates","269456","2021-10-03","18:12:47",""
"4519030","20.672","0.004","8.5247","0.0017","21.938","0.004","90","","97.66","0.03","90","","3831.5","1.3","100","0.2","100","0.2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C47 H41 B Cl2 N4 O3 -","- C47 H40.8 B Cl2 N4 O3 -","- C188 H163.2 B4 Cl8 N16 O12 -","4","1","","Leonardus, Mario; Rameez, Mohammad; Wu, Wen-Ti; Hung, Chen-Hsiung","Tuning Alkyl Chain Lengths of Oxasmaragdyrins-B(OR)2 for Optimizing Hole-Transport and Efficiency in Perovskite Solar Cells","ACS Applied Energy Materials","2021","4","9","9090","9098","10.1021/acsaem.1c01383","","","0.71073","MoKα","","0.1029","0.0716","","","0.1777","0.2057","","","","","","0.995","","","","has coordinates,has disorder","269457","2021-10-03","18:13:19",""
"4519031","19.5388","0.0003","12.9417","0.0002","39.3208","0.0006","90","","90","","90","","9942.9","0.3","100","0.2","100","0.2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C60 H67 B N4 O3 -","- C60 H67 B N4 O3 -","- C480 H536 B8 N32 O24 -","8","1","","Leonardus, Mario; Rameez, Mohammad; Wu, Wen-Ti; Hung, Chen-Hsiung","Tuning Alkyl Chain Lengths of Oxasmaragdyrins-B(OR)2 for Optimizing Hole-Transport and Efficiency in Perovskite Solar Cells","ACS Applied Energy Materials","2021","4","9","9090","9098","10.1021/acsaem.1c01383","","","1.54178","CuKα","","0.077","0.0735","","","0.183","0.1857","","","","","","1.06","","","","has coordinates,has disorder","269458","2021-10-03","18:13:49",""
"4519032","4.11158","0.00006","4.11158","0.00006","4.11158","0.00006","90","","90","","90","","69.5066","0.0018","293","","293","","","","","","","","synthetic","4","P m -3 m","-P 4 2 3","221","barium tantalum oxynitride","barium tantalum dioxide nitride","","- Ba N0.58 O2.42 Ta -","- Ba N0.57525 O2.40096 Ta -","- Ba N0.57525 O2.40096 Ta -","1","0.0208333","","Hojamberdiev, Mirabbos; Mora-Hernandez, J. Manuel; Vargas, Ronald; Yamakata, Akira; Yubuta, Kunio; Heppke, Eva Maria; Torres-Martínez, Leticia M.; Teshima, Katsuya; Lerch, Martin","Time-Retrenched Synthesis of BaTaO2N by Localizing an NH3 Delivery System for Visible-Light-Driven Photoelectrochemical Water Oxidation at Neutral pH: Solid-State Reaction or Flux Method?","ACS Applied Energy Materials","2021","4","9","9315","9327","10.1021/acsaem.1c01539","powder diffraction","x-ray","1.5406","CuKα","","","","","0.0248","","","","0.014299","1.57","","","","","","","has coordinates","287938","2023-12-01","16:11:17",""
"4519033","4.11296","0.00007","4.11296","0.00007","4.11296","0.00007","90","","90","","90","","69.577","0.002","293","","293","","","","","","","","synthetic","4","P m -3 m","-P 4 2 3","221","barium tantalum oxynitride","barium tantalum dioxide nitride","","- Ba N0.76 O2.24 Ta -","- Ba N0.76191 O2.23809 Ta -","- Ba N0.76191 O2.23809 Ta -","1","0.0208333","","Hojamberdiev, Mirabbos; Mora-Hernandez, J. Manuel; Vargas, Ronald; Yamakata, Akira; Yubuta, Kunio; Heppke, Eva Maria; Torres-Martínez, Leticia M.; Teshima, Katsuya; Lerch, Martin","Time-Retrenched Synthesis of BaTaO2N by Localizing an NH3 Delivery System for Visible-Light-Driven Photoelectrochemical Water Oxidation at Neutral pH: Solid-State Reaction or Flux Method?","ACS Applied Energy Materials","2021","4","9","9315","9327","10.1021/acsaem.1c01539","powder diffraction","x-ray","1.5406","CuKα","","","","","0.032","","","","0.011351","1.42","","","","","","","has coordinates","287938","2023-12-01","16:11:17",""
"4519435","17.4712","0.0005","11.0286","0.0003","17.8449","0.0005","90","","111.32","0.001","90","","3203.1","0.16","150","","150","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C22 H22 Cl2 Co N22 O8 -","- C22 H22 Cl2 Co N22 O8 -","- C88 H88 Cl8 Co4 N88 O32 -","4","1","","Khaoula Chair; Cesar Augusto Luna Caceres; Sanil Rajak; Olivier Schott; Gustavo E. Ramírez-Caballero; Thierry Maris; Garry S. Hanan; Adam Duong","Photocatalytic Carbon Dioxide Reduction and Density Functional Theory Investigation of 2,6-(Pyridin-2-yl)-1,3,5-triazine-2,4-diamine and Its Cobalt and Nickel Complexes","ACS Applied Energy Materials","2022","5","","11077","11090","10.1021/acsaem.2c01702","","x-ray","1.34139","GaKα","","0.0437","0.0396","","","0.1027","0.1064","","","","","","1.053","","","","has coordinates,has disorder,has Fobs","280036","2022-12-24","20:12:02",""
"4519436","18.678","0.0008","10.7344","0.0004","16.0745","0.0007","90","","98.829","0.001","90","","3184.7","0.2","150","","150","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H22 Cl2 N22 Ni O8 -","- C22 H22 Cl2 N22 Ni O8 -","- C88 H88 Cl8 N88 Ni4 O32 -","4","0.5","","Khaoula Chair; Cesar Augusto Luna Caceres; Sanil Rajak; Olivier Schott; Gustavo E. Ramírez-Caballero; Thierry Maris; Garry S. Hanan; Adam Duong","Photocatalytic Carbon Dioxide Reduction and Density Functional Theory Investigation of 2,6-(Pyridin-2-yl)-1,3,5-triazine-2,4-diamine and Its Cobalt and Nickel Complexes","ACS Applied Energy Materials","2022","5","","11077","11090","10.1021/acsaem.2c01702","","x-ray","1.34139","GaKα","","0.0488","0.0487","","","0.1266","0.1268","","","","","","1.105","","","","has coordinates,has Fobs","280037","2022-12-24","20:12:15",""