# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-14T12:12:33+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 'Chemistry of Materials') AND volume = 34 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
"4004059","18.4709","0.0005","9.53635","0.00016","18.6873","0.0005","90","","114.223","0.003","90","","3001.86","0.14","293","2","293","2","","","","","","","","5","P 1 n 1","P -2yac","7","","","","- C20 H32 Cl5 N2 Sb -","- C20 H32 Cl5 N2 Sb -","- C80 H128 Cl20 N8 Sb4 -","4","2","","Molokeev, Maxim S.; Su, Binbin; Aleksandrovsky, Aleksandr S.; Golovnev, Nicolay N.; Plyaskin, Mikhail E.; Xia, Zhiguo","Machine Learning Analysis and Discovery of Zero-Dimensional ns2 Metal Halides toward Enhanced Photoluminescence Quantum Yield","Chemistry of Materials","2022","34","2","537","546","10.1021/acs.chemmater.1c02725","","","0.71073","MoKα","","0.0226","0.0211","","","0.0491","0.0496","","","","","","0.998","","","","has coordinates","301408","2025-07-30","05:55:47",""
"4004060","11.7848","0.0002","11.8754","0.0002","23.334","0.0005","90","","90","","90","","3265.57","0.1","150","2","150","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C8 H20 Cl5 N2 Sb -","- C8 H20 Cl5 N2 Sb -","- C64 H160 Cl40 N16 Sb8 -","8","1","","Molokeev, Maxim S.; Su, Binbin; Aleksandrovsky, Aleksandr S.; Golovnev, Nicolay N.; Plyaskin, Mikhail E.; Xia, Zhiguo","Machine Learning Analysis and Discovery of Zero-Dimensional ns2 Metal Halides toward Enhanced Photoluminescence Quantum Yield","Chemistry of Materials","2022","34","2","537","546","10.1021/acs.chemmater.1c02725","","","0.71073","MoKα","","0.0487","0.0458","","","0.0926","0.0938","","","","","","1.309","","","","has coordinates","272494","2022-02-03","22:54:03",""
"4004061","9.392","0.0004","8.6729","0.0003","23.2152","0.0009","90","","94.5715","0.0013","90","","1885","0.13","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C8 H20 I4 N2 O2 Pb -","- C8 H20 I4 N2 O2 Pb -","- C32 H80 I16 N8 O8 Pb4 -","4","0.5","","Li, Zhi; Nega, Philip W.; Nellikkal, Mansoor Ani Najeeb; Dun, Chaochao; Zeller, Matthias; Urban, Jeffrey J.; Saidi, Wissam A.; Schrier, Joshua; Norquist, Alexander J.; Chan, Emory M.","Dimensional Control over Metal Halide Perovskite Crystallization Guided by Active Learning","Chemistry of Materials","2022","34","2","756","767","10.1021/acs.chemmater.1c03564","","","0.71073","MoKα","","0.0248","0.0248","","0.0583","0.0583","0.0583","","","","","","1.0399","","","","has coordinates","272496","2022-02-03","22:54:26",""
"4004062","8.1767","0.0003","8.7039","0.0004","16.5225","0.0007","90","","90","","90","","1175.89","0.09","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C4 H10 I3 N O Pb -","- C4 H10 I3 N O Pb -","- C16 H40 I12 N4 O4 Pb4 -","4","1","","Li, Zhi; Nega, Philip W.; Nellikkal, Mansoor Ani Najeeb; Dun, Chaochao; Zeller, Matthias; Urban, Jeffrey J.; Saidi, Wissam A.; Schrier, Joshua; Norquist, Alexander J.; Chan, Emory M.","Dimensional Control over Metal Halide Perovskite Crystallization Guided by Active Learning","Chemistry of Materials","2022","34","2","756","767","10.1021/acs.chemmater.1c03564","","","0.71073","MoKα","","0.0235","0.0235","","0.0513","0.0513","0.0513","","","","","","1.0209","","","","has coordinates","272498","2022-02-03","22:54:53",""
"4004063","10.906","0.003","5.7031","0.0019","15.132","0.004","90","","90","","90","","941.2","0.5","273","2","273","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C4 H5 N3 -","- C4 H5 N3 -","- C32 H40 N24 -","8","1","","Zhang, Zi-Peng; Liu, Xin; Liu, Xiaomeng; Lu, Zhong-Wei; Sui, Xin; Zhen, Bo-Yu; Lin, Zheshuai; Chen, Ling; Wu, Li-Ming","Driving Nonlinear Optical Activity with Dipolar 2-Aminopyrimidinium Cations in (C4H6N3)+(H2PO3)−","Chemistry of Materials","2022","34","4","1976","1984","10.1021/acs.chemmater.2c00002","","","0.71073","MoKα","","0.0747","0.0505","","","0.1085","0.1193","","","","","","1.107","","","","has coordinates","302047","2025-09-07","14:15:43",""
"4004064","4.536","0.0004","17.4264","0.0016","4.7517","0.0004","90","","95.35","0.004","90","","373.97","0.06","273","2","273","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C4 H8 N3 O3 P -","- C4 H8 N3 O3 P -","- C8 H16 N6 O6 P2 -","2","1","","Zhang, Zi-Peng; Liu, Xin; Liu, Xiaomeng; Lu, Zhong-Wei; Sui, Xin; Zhen, Bo-Yu; Lin, Zheshuai; Chen, Ling; Wu, Li-Ming","Driving Nonlinear Optical Activity with Dipolar 2-Aminopyrimidinium Cations in (C4H6N3)+(H2PO3)−","Chemistry of Materials","2022","34","4","1976","1984","10.1021/acs.chemmater.2c00002","","","0.71073","MoKα","","0.0349","0.0313","","","0.0711","0.073","","","","","","1.086","","","","has coordinates","302047","2025-09-07","14:15:43",""
"4004065","20.5433","0.0007","9.6018","0.0003","15.8277","0.0004","90","","102.817","0.003","90","","3044.27","0.16","293","2","293","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C24 H22 Cd I4 N4 O2 -","- C24 H22 Cd I4 N4 O2 -","- C96 H88 Cd4 I16 N16 O8 -","4","1","","Lv, Hui-Peng; Xu, Zhe-Kun; Yu, Hang; Huang, Chao-Ran; Wang, Zhong-Xia","A Photochromic Organic–Inorganic Hybrid Schiff Base Metal Halide Ferroelectric","Chemistry of Materials","2022","34","4","1737","1745","10.1021/acs.chemmater.1c03906","","","0.71073","MoKα","","0.0313","0.0298","","","0.0817","0.0827","","","","","","1.127","","","","has coordinates","273279","2022-03-03","22:43:11",""
"4004066","12.4902","0.0012","7.3161","0.0004","13.3109","0.001","90","","106","0.009","90","","1169.22","0.16","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H11 Br N2 O -","- C12 H11 Br N2 O -","- C48 H44 Br4 N8 O4 -","4","1","","Lv, Hui-Peng; Xu, Zhe-Kun; Yu, Hang; Huang, Chao-Ran; Wang, Zhong-Xia","A Photochromic Organic–Inorganic Hybrid Schiff Base Metal Halide Ferroelectric","Chemistry of Materials","2022","34","4","1737","1745","10.1021/acs.chemmater.1c03906","","","0.71073","MoKα","","0.0784","0.044","","","0.0886","0.0986","","","","","","1.049","","","","has coordinates","273280","2022-03-03","22:43:38",""
"4004067","12.5159","0.0002","7.5277","0.0001","13.7218","0.0002","90","","106.358","0.002","90","","1240.48","0.03","297.89","0.1","297.89","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H11 I N2 O -","- C12 H11 I N2 O -","- C48 H44 I4 N8 O4 -","4","1","","Lv, Hui-Peng; Xu, Zhe-Kun; Yu, Hang; Huang, Chao-Ran; Wang, Zhong-Xia","A Photochromic Organic–Inorganic Hybrid Schiff Base Metal Halide Ferroelectric","Chemistry of Materials","2022","34","4","1737","1745","10.1021/acs.chemmater.1c03906","","x-ray","1.54184","CuKα","","0.0272","0.026","","","0.0693","0.0699","","","","","","1.07","","","","has coordinates","273281","2022-03-03","22:43:59",""
"4004068","9.2789","0.0004","9.3226","0.0004","16.7163","0.0006","97.28","0.003","90.319","0.003","94.783","0.004","1429.18","0.1","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H22 Br4 Cd N4 O2 -","- C24 H22 Br4 Cd N4 O2 -","- C48 H44 Br8 Cd2 N8 O4 -","2","1","","Lv, Hui-Peng; Xu, Zhe-Kun; Yu, Hang; Huang, Chao-Ran; Wang, Zhong-Xia","A Photochromic Organic–Inorganic Hybrid Schiff Base Metal Halide Ferroelectric","Chemistry of Materials","2022","34","4","1737","1745","10.1021/acs.chemmater.1c03906","","","0.71073","MoKα","","0.1532","0.0699","","","0.1527","0.1829","","","","","","0.912","","","","has coordinates","273282","2022-03-03","22:44:20",""
"4004069","16.3428","0.0009","9.061","0.0005","18.5386","0.001","90","","101.743","0.002","90","","2687.8","0.3","190","2","189.99","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C6 H9 Br4 N3 Pb -","- C6 H9 Br4 N3 Pb -","- C48 H72 Br32 N24 Pb8 -","8","1","","Ma, Chuang; Gao, Lili; Xu, Zhuo; Li, Xiaotong; Song, Xin; Liu, Yucheng; Yang, Tinghuan; Li, Haojin; Du, Yachao; Zhao, Guangtao; Liu, Xinmei; Kanatzidis, Mercouri G.; Liu, Shengzhong Frank; Zhao, Kui","Centimeter-Sized 2D Perovskitoid Single Crystals for Efficient X-ray Photoresponsivity","Chemistry of Materials","2022","34","4","1699","1709","10.1021/acs.chemmater.1c03832","","","1.34139","GaKα","","0.0547","0.0523","","","0.1407","0.1436","","","","","","1.156","","","","has coordinates","273283","2022-03-03","22:44:46",""
"4004070","8.7977","0.0016","8.8461","0.0016","9.5142","0.0017","105.05","0.005","96.33","0.005","115.707","0.005","622.8","0.2","190","2","189.99","","","","","","","","","5","P -1","-P 1","2","","","","- C6 H9 Cl4 N3 Pb -","- C6 H9 Cl4 N3 Pb -","- C12 H18 Cl8 N6 Pb2 -","2","1","","Ma, Chuang; Gao, Lili; Xu, Zhuo; Li, Xiaotong; Song, Xin; Liu, Yucheng; Yang, Tinghuan; Li, Haojin; Du, Yachao; Zhao, Guangtao; Liu, Xinmei; Kanatzidis, Mercouri G.; Liu, Shengzhong Frank; Zhao, Kui","Centimeter-Sized 2D Perovskitoid Single Crystals for Efficient X-ray Photoresponsivity","Chemistry of Materials","2022","34","4","1699","1709","10.1021/acs.chemmater.1c03832","","","1.34139","GaKα","","0.0758","0.0751","","","0.2028","0.2048","","","","","","1.128","","","","has coordinates","273284","2022-03-03","22:45:09",""
"4004071","17.0883","0.0011","9.4534","0.0006","19.6226","0.0012","90","","101.866","0.002","90","","3102.1","0.3","190","2","189.99","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C6 H9 I4 N3 Pb -","- C6 H9 I4 N3 Pb -","- C48 H72 I32 N24 Pb8 -","8","1","","Ma, Chuang; Gao, Lili; Xu, Zhuo; Li, Xiaotong; Song, Xin; Liu, Yucheng; Yang, Tinghuan; Li, Haojin; Du, Yachao; Zhao, Guangtao; Liu, Xinmei; Kanatzidis, Mercouri G.; Liu, Shengzhong Frank; Zhao, Kui","Centimeter-Sized 2D Perovskitoid Single Crystals for Efficient X-ray Photoresponsivity","Chemistry of Materials","2022","34","4","1699","1709","10.1021/acs.chemmater.1c03832","","","1.34139","GaKα","","0.1426","0.1397","","","0.3635","0.368","","","","","","1.687","","","","has coordinates","273285","2022-03-03","22:45:33",""
"4004072","5.5884","0.0003","5.5884","0.0003","3.9063","0.0003","90","","90","","120","","105.65","0.011","301","2","301","2","","","","","","","","3","P 6/m m m","-P 6 2","191","","","","- Ga2 Ir3 La -","- Ga2 Ir3 La -","- Ga2 Ir3 La -","1","0.0416667","","Gui, Xin; Cava, Robert J.","LaIr3Ga2: A Superconductor Based on a Kagome Lattice of Ir","Chemistry of Materials","2022","34","6","2824","2832","10.1021/acs.chemmater.2c00280","","","0.71073","MoKα","","0.0124","0.0124","","","0.0339","0.0339","","","","","","1.182","","","","has coordinates","274279","2022-04-03","21:49:56",""
"4004073","16.1515","0.0003","6.0242","0.0001","20.0589","0.0004","90","","109.261","0.001","90","","1842.48","0.06","173","2","173","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C19 H29 N5 -","- C19 H29 N5 -","- C76 H116 N20 -","4","1","","Huang, Xianhui; Shangguan, Zhichun; Zhang, Zhao-Yang; Yu, Chunyang; He, Yixin; Fang, Dong; Sun, Wenjin; Li, Yan-Chun; Yuan, Chenrui; Wu, Si; Li, Tao","Visible-Light-Induced Reversible Photochemical Crystal–Liquid Transitions of Azo-Switches for Smart and Robust Adhesives","Chemistry of Materials","2022","34","6","2636","2644","10.1021/acs.chemmater.1c03881","","","1.54178","CuKα","","0.041","0.0358","","","0.0977","0.102","","","","","","1.049","","","","has coordinates","274280","2022-04-03","21:50:19",""
"4004074","38.6306","0.0011","7.3226","0.0003","7.2843","0.0002","90","","90.585","0.003","90","","2060.45","0.12","173","0.1","173","0.1","","","","","","","","6","C 1 2 1","C 2y","5","","","","- C32 H48 Ag Cl8 Fe N4 -","- C32 H48 Ag Cl8 Fe N4 -","- C64 H96 Ag2 Cl16 Fe2 N8 -","2","0.5","","Xue, Jie; Wang, Ziyu; Comstock, Andrew; Wang, Zhiyu; Sung, Herman H. Y.; Williams, Ian D.; Sun, Dali; Liu, Junwei; Lu, Haipeng","Chemical Control of Magnetic Ordering in Hybrid Fe–Cl Layered Double Perovskites","Chemistry of Materials","2022","34","6","2813","2823","10.1021/acs.chemmater.2c00163","","x-ray","1.54184","CuKα","","0.0718","0.0642","","","0.1678","0.1769","","","","","","1.053","","","","has coordinates,has disorder","274281","2022-04-03","21:50:45",""
"4004075","7.7313","0.0001","35.4619","0.0005","7.7347","0.0001","90","","90.807","0.001","90","","2120.39","0.05","173","0.1","173","0.1","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C36 H56 Ag Cl8 Fe N4 -","- C36 H56 Ag Cl8 Fe N4 -","- C72 H112 Ag2 Cl16 Fe2 N8 -","2","1","","Xue, Jie; Wang, Ziyu; Comstock, Andrew; Wang, Zhiyu; Sung, Herman H. Y.; Williams, Ian D.; Sun, Dali; Liu, Junwei; Lu, Haipeng","Chemical Control of Magnetic Ordering in Hybrid Fe–Cl Layered Double Perovskites","Chemistry of Materials","2022","34","6","2813","2823","10.1021/acs.chemmater.2c00163","","x-ray","1.54184","CuKα","","0.0843","0.0788","","","0.2069","0.2116","","","","","","1.029","","","","has coordinates","274282","2022-04-03","21:51:16",""
"4004076","7.25334","0.0001","39.2496","0.0006","7.18736","0.0001","90","","90.6398","0.0013","90","","2046.05","0.05","173","0.1","173","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C32 H48 Cl8 Fe N4 Na -","- C32 H48 Cl8 Fe N4 Na -","- C64 H96 Cl16 Fe2 N8 Na2 -","2","0.5","","Xue, Jie; Wang, Ziyu; Comstock, Andrew; Wang, Zhiyu; Sung, Herman H. Y.; Williams, Ian D.; Sun, Dali; Liu, Junwei; Lu, Haipeng","Chemical Control of Magnetic Ordering in Hybrid Fe–Cl Layered Double Perovskites","Chemistry of Materials","2022","34","6","2813","2823","10.1021/acs.chemmater.2c00163","","x-ray","1.54184","CuKα","","0.0488","0.0446","","","0.1184","0.1231","","","","","","1.013","","","","has coordinates,has disorder","274283","2022-04-03","21:51:38",""
"4004077","7.7161","0.0005","7.8117","0.0007","9.3428","0.0007","102.735","0.007","91.155","0.006","90.898","0.006","549.06","0.07","173","0.1","173","0.1","","","","","","","","6","P -1","-P 1","2","","","","- C8 H28 Ag Cl8 In N4 -","- C8 H28 Ag Cl8 In N4 -","- C8 H28 Ag Cl8 In N4 -","1","0.5","","Xue, Jie; Wang, Ziyu; Comstock, Andrew; Wang, Zhiyu; Sung, Herman H. Y.; Williams, Ian D.; Sun, Dali; Liu, Junwei; Lu, Haipeng","Chemical Control of Magnetic Ordering in Hybrid Fe–Cl Layered Double Perovskites","Chemistry of Materials","2022","34","6","2813","2823","10.1021/acs.chemmater.2c00163","","x-ray","1.54184","CuKα","","0.0335","0.0311","","","0.0972","0.0997","","","","","","1.018","","","","has coordinates","274284","2022-04-03","21:52:01",""
"4004078","7.5923","0.0005","10.8224","0.0007","13.3237","0.0007","76.162","0.005","89.632","0.005","89.618","0.005","1062.96","0.12","173","0.1","173","0.1","","","","","","","","6","P -1","-P 1","2","","","","- C8 H28 Ag Cl8 Fe N4 -","- C8 H28 Ag Cl8 Fe N4 -","- C16 H56 Ag2 Cl16 Fe2 N8 -","2","1","","Xue, Jie; Wang, Ziyu; Comstock, Andrew; Wang, Zhiyu; Sung, Herman H. Y.; Williams, Ian D.; Sun, Dali; Liu, Junwei; Lu, Haipeng","Chemical Control of Magnetic Ordering in Hybrid Fe–Cl Layered Double Perovskites","Chemistry of Materials","2022","34","6","2813","2823","10.1021/acs.chemmater.2c00163","","x-ray","1.54184","CuKα","","0.0513","0.0421","","","0.1104","0.1181","","","","","","1.055","","","","has coordinates","274285","2022-04-03","21:52:22",""
"4004079","7.94578","0.00012","5.1687","0.00007","15.1654","0.0002","89.848","0.0016","93.6133","0.0009","89.9481","0.0016","621.593","0.015","","","","","","","","","","","","5","P -1","-P 1","2","JBW_dehydrated","","","- Al3 K Na2 O12 Si3 -","- Al3 K Na2 O12 Si3 -","- Al6 K2 Na4 O24 Si6 -","2","1","","Asselman, K.; Radhakrishnan, S.; Pellens, N.; Vinod Chandran, C.; Houlleberghs, M.; Xu, Y.; Martens, J. A.; Breynaert, E.","HSIL-Based Synthesis of Ultracrystalline K,Na-JBW, a Zeolite Exhibiting Exceptional Framework Ordering and Flexibility","Chemistry of Materials","2022","34","","7159","","","","","","","","","","","","","","","","","","","","","","","has coordinates","278563","2022-10-13","20:00:14",""
"4004080","15.1422","0.0001","8.125613","0.000064","5.176215","0.000036","90","","90","","90","","636.88","0.008","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","JBW_hydrated","","","- Al3 K Na2 O12 Si3 -","- Al3 K Na2 O12.7762 Si3 -","- Al6 K2 Na4 O25.5524 Si6 -","2","0.5","","Asselman, K.; Radhakrishnan, S.; Pellens, N.; Vinod Chandran, C.; Houlleberghs, M.; Xu, Y.; Martens, J. A.; Breynaert, E.","HSIL-Based Synthesis of Ultracrystalline K,Na-JBW, a Zeolite Exhibiting Exceptional Framework Ordering and Flexibility","Chemistry of Materials","2022","34","","7159","","","","","","","","","","","","","","","","","","","","","","","has coordinates","278564","2022-10-13","20:00:30",""
"4004081","4.11724","0.00008","4.11724","0.00008","24.0408","0.0005","90","","90","","120","","352.933","0.012","293","2","293","3","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- Cs Gd S2 -","- Cs Gd S2.00012 -","- Cs3 Gd3 S6.00036 -","3","0.0833333","","Delacotte, C.; Pomelova, T.A.; Stephant, T.; Guizouarn, T.; Cordier, S.; Naumov, N.G.; Lemoine, P.","'NaGdS2: a promising sulfide for cryogenic magnetic cooling'","Chemistry of Materials","2022","34","4","1829","1837","10.1021/acs.chemmater.1c04105","powder diffraction","","","X-ray","","","","","","","","","15.4216","","","","","","","","has coordinates","281151","2023-02-27","10:50:57",""
"4004082","4.11494","0.00016","4.11494","0.00016","16.0144","0.0007","90","","90","","120","","234.838","0.016","293","2","293","3","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","","","- Cs Gd S2 -","- Cs Gd S2.00012 -","- Cs2 Gd2 S4.00024 -","2","0.0833333","","Delacotte, C.; Pomelova, T.A.; Stephant, T.; Guizouarn, T.; Cordier, S.; Naumov, N.G.; Lemoine, P.","'NaGdS2: a promising sulfide for cryogenic magnetic cooling'","Chemistry of Materials","2022","34","4","1829","1837","10.1021/acs.chemmater.1c04105","powder diffraction","","","X-ray","","","","","","","","","24.0632","","","","","","","","has coordinates","281152","2023-02-27","10:53:48",""
"4004083","3.8535","0.0002","3.8535","0.0002","6.6663","0.0006","90","","90","","120","","85.729","0.01","293","2","293","3","","","","","","","","3","P -3 m 1","-P 3 2""","164","","","","- Gd2 O2 S -","- Gd2 O2 S -","- Gd2 O2 S -","1","0.0833333","","Delacotte, C.; Pomelova, T.A.; Stephant, T.; Guizouarn, T.; Cordier, S.; Naumov, N.G.; Lemoine, P.","'NaGdS2: a promising sulfide for cryogenic magnetic cooling'","Chemistry of Materials","2022","34","4","1829","1837","10.1021/acs.chemmater.1c04105","powder diffraction","","","X-ray","","","","","","","","","33.4298","","","","","","","","has coordinates","281153","2023-02-27","10:55:16",""
"4004084","10.8113","0.0002","10.8113","0.0002","10.8113","0.0002","90","","90","","90","","1263.67","0.04","293","2","293","3","","","","","","","","2","I a -3","-I 2b 2c 3","206","","","","- Gd2 O3 -","- Gd2.00006 O3.00012 -","- Gd32.001 O48.0019 -","16","0.333333","","Delacotte, C.; Pomelova, T.A.; Stephant, T.; Guizouarn, T.; Cordier, S.; Naumov, N.G.; Lemoine, P.","'NaGdS2: a promising sulfide for cryogenic magnetic cooling'","Chemistry of Materials","2022","34","4","1829","1837","10.1021/acs.chemmater.1c04105","powder diffraction","","","X-ray","","","","","","","","","25.5494","","","","","","","","has coordinates","281154","2023-02-27","10:57:11",""
"4004085","7.3424","0.0003","3.93196","0.00014","15.2841","0.0006","90","","90","","90","","441.25","0.03","293","2","293","3","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Gd2 S3 -","- Gd2 S3 -","- Gd8 S12 -","4","0.5","","Delacotte, C.; Pomelova, T.A.; Stephant, T.; Guizouarn, T.; Cordier, S.; Naumov, N.G.; Lemoine, P.","'NaGdS2: a promising sulfide for cryogenic magnetic cooling'","Chemistry of Materials","2022","34","4","1829","1837","10.1021/acs.chemmater.1c04105","powder diffraction","","","X-ray","","","","","","","","","26.8009","","","","","","","","has coordinates","281155","2023-02-27","11:00:18",""
"4004086","8.7147","0.0002","8.7147","0.0002","15.8569","0.0005","90","","90","","90","","1204.27","0.05","293","2","293","3","","","","","","","","2","P 42/n :2","-P 4bc","86","","","","- Gd10 S19 -","- Gd9.481 S19.1866 -","- Gd18.962 S38.3732 -","2","0.25","","Delacotte, C.; Pomelova, T.A.; Stephant, T.; Guizouarn, T.; Cordier, S.; Naumov, N.G.; Lemoine, P.","'NaGdS2: a promising sulfide for cryogenic magnetic cooling'","Chemistry of Materials","2022","34","4","1829","1837","10.1021/acs.chemmater.1c04105","powder diffraction","","","X-ray","","","","","","","","","10.0431","","","","","","","","has coordinates","281156","2023-02-27","11:00:59",""
"4004087","4.07711","0.00013","4.07711","0.00013","21.917","0.0008","90","","90","","120","","315.513","0.018","293","2","293","3","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- Gd K S2 -","- Gd K S2.00012 -","- Gd3 K3 S6.00036 -","3","0.0833333","","Delacotte, C.; Pomelova, T.A.; Stephant, T.; Guizouarn, T.; Cordier, S.; Naumov, N.G.; Lemoine, P.","'NaGdS2: a promising sulfide for cryogenic magnetic cooling'","Chemistry of Materials","2022","34","4","1829","1837","10.1021/acs.chemmater.1c04105","powder diffraction","","","X-ray","","","","","","","","","21.5299","","","","","","","","has coordinates","281157","2023-02-27","11:01:51",""
"4004088","5.52988","0.00005","5.52988","0.00005","5.52988","0.00005","90","","90","","90","","169.101","0.003","293","2","293","3","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- Gd Li S2 -","- Gd0.99952 Li0.99952 S2 -","- Gd1.99904 Li1.99904 S4 -","2","0.0104167","","Delacotte, C.; Pomelova, T.A.; Stephant, T.; Guizouarn, T.; Cordier, S.; Naumov, N.G.; Lemoine, P.","'NaGdS2: a promising sulfide for cryogenic magnetic cooling'","Chemistry of Materials","2022","34","4","1829","1837","10.1021/acs.chemmater.1c04105","powder diffraction","","","X-ray","","","","","","","","","6.0942","","","","","","","","has coordinates","281158","2023-02-27","11:02:52",""
"4004089","4.01349","0.00005","4.01349","0.00005","19.9189","0.0004","90","","90","","120","","277.869","0.007","293","2","293","3","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- Gd Na S2 -","- Gd Na S2.00012 -","- Gd3 Na3 S6.00036 -","3","0.0833333","","Delacotte, C.; Pomelova, T.A.; Stephant, T.; Guizouarn, T.; Cordier, S.; Naumov, N.G.; Lemoine, P.","'NaGdS2: a promising sulfide for cryogenic magnetic cooling'","Chemistry of Materials","2022","34","4","1829","1837","10.1021/acs.chemmater.1c04105","powder diffraction","","","X-ray","","","","","","","","","7.2699","","","","","","","","has coordinates","281159","2023-02-27","11:03:32",""
"4004090","4.09729","0.00009","4.09729","0.00009","22.874","0.0007","90","","90","","120","","332.557","0.015","293","2","293","3","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- Gd Rb S2 -","- Gd Rb S2.00012 -","- Gd3 Rb3 S6.00036 -","3","0.0833333","","Delacotte, C.; Pomelova, T.A.; Stephant, T.; Guizouarn, T.; Cordier, S.; Naumov, N.G.; Lemoine, P.","'NaGdS2: a promising sulfide for cryogenic magnetic cooling'","Chemistry of Materials","2022","34","4","1829","1837","10.1021/acs.chemmater.1c04105","powder diffraction","","","X-ray","","","","","","","","","17.7168","","","","","","","","has coordinates","281160","2023-02-27","11:04:20",""
"4004099","8.9254","0.0005","8.9254","0.0005","8.9254","0.0005","90","","90","","90","","711.02","0.07","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- Br3 Li6 N -","- Br3.01152 Li6.04854 N0.99616 -","- Br12.0461 Li24.1942 N3.98464 -","4","0.0208333","","Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen","Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification","Chemistry of Materials","2022","34","20","9098","9103","10.1021/acs.chemmater.2c01925","powder diffraction","","","X-ray","","","","","","","","","0.8827","","","","","","","","has coordinates","298370","2025-03-11","09:46:06",""
"4004100","5.5058","0.0003","5.5058","0.0003","5.5058","0.0003","90","","90","","90","","166.902","0.016","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- Br Li -","- Br0.82105 Li -","- Br3.2842 Li4 -","4","0.0208333","","Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen","Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification","Chemistry of Materials","2022","34","20","9098","9103","10.1021/acs.chemmater.2c01925","powder diffraction","","","X-ray","","","","","","","","","2.1254","","","","","","","","has coordinates","298370","2025-03-11","09:46:13",""
"4004101","6.0336","0.0009","11.8257","0.0015","3.91","0.0006","90","","90","","90","","278.98","0.07","","","","","","","","","","","","3","I m m m","-I 2 2","71","","","","- Br2 Li5 N -","- Br1.85446 Li5.23566 N -","- Br3.70892 Li10.4713 N2 -","2","0.125","","Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen","Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification","Chemistry of Materials","2022","34","20","9098","9103","10.1021/acs.chemmater.2c01925","powder diffraction","","","X-ray","","","","","","","","","1.6031","","","","","","","","has coordinates","298370","2025-03-11","09:46:28",""
"4004102","9.53495","","9.53495","","9.53495","","90","","90","","90","","866.873","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- I3 Li6 N -","- I3.00048 Li6.00096 N -","- I12.0019 Li24.0038 N4 -","4","0.0208333","","Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen","Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification","Chemistry of Materials","2022","34","20","9098","9103","10.1021/acs.chemmater.2c01925","powder diffraction","","","X-ray","","","","","","","","","4.7981","","","","","","","","has coordinates","298371","2025-03-11","09:47:17",""
"4004103","10.3755","0.0004","10.3755","0.0004","10.3755","0.0004","90","","90","","90","","1116.93","0.07","","","","","","","","","","","datablock reported in cm2c01925_si_003.cif","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- I Li7 N2 -","- I Li6.99952 N1.99976 -","- I8 Li55.9962 N15.9981 -","8","0.0416667","","Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen","Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification","Chemistry of Materials","2022","34","20","9098","9103","10.1021/acs.chemmater.2c01925","powder diffraction","","","X-ray","","","","","","","","","23.0159","","","","","","","","has coordinates","298373","2025-03-11","10:05:17",""
"4004104","8.8099","0.0006","8.8099","0.0006","8.8099","0.0006","90","","90","","90","","683.77","0.08","","","","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Br2 Cl Li6 N -","- Br1.49812 Cl Li1.53804 N1.53865 -","- Br5.99248 Cl4 Li6.15216 N6.1546 -","4","0.0208333","","Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen","Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification","Chemistry of Materials","2022","34","20","9098","9103","10.1021/acs.chemmater.2c01925","powder diffraction","","","X-ray","","","","","","","","","3.1911","","","","","","","","has coordinates","298372","2025-03-11","09:48:04",""
"4004105","5.3509","0.0004","5.3509","0.0004","5.3509","0.0004","90","","90","","90","","153.21","0.02","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- Cl Li -","- Cl0.80604 Li -","- Cl3.22416 Li4 -","4","0.0208333","","Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen","Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification","Chemistry of Materials","2022","34","20","9098","9103","10.1021/acs.chemmater.2c01925","powder diffraction","","","X-ray","","","","","","","","","4.7076","","","","","","","","has coordinates","298372","2025-03-11","09:48:04",""
"4004106","9.2615","0.0005","9.2615","0.0005","9.2615","0.0005","90","","90","","90","","794.41","0.07","","","","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Br I2 Li6 N -","- Br I2.00048 Li6.00096 N -","- Br4 I8.00192 Li24.0038 N4 -","4","0.0208333","","Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen","Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification","Chemistry of Materials","2022","34","20","9098","9103","10.1021/acs.chemmater.2c01925","powder diffraction","","","X-ray","","","","","","","","","2.8068","","","","","","","","has coordinates","298374","2025-03-11","10:06:23",""
"4004107","10.3772","0.0006","10.3772","0.0006","10.3772","0.0006","90","","90","","90","","1117.48","0.11","","","","","","","","","","","datablock reported in cm2c01925_si_005.cif","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- I Li7 N2 -","- I Li6.99952 N1.99976 -","- I8 Li55.9962 N15.9981 -","8","0.0416667","","Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen","Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification","Chemistry of Materials","2022","34","20","9098","9103","10.1021/acs.chemmater.2c01925","powder diffraction","","","X-ray","","","","","","","","","33.1798","","","","","","","","has coordinates","298374","2025-03-11","10:06:25",""