# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-26T20:49:07+02:00
# 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 = 14 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
"1200020","3.7021","0.0005","3.7021","0.0005","18.593","0.004","90","","90","","90","","254.83","0.07","293","2","293","2","","","","","","","","3","I 4/m m m","-I 4 2","139","Nickel Antimonide Selenide","","","- Ni5.72 Sb Se2 -","- Ni5.718 Sb Se2 -","- Ni11.436 Sb2 Se4 -","2","0.0625","","Thomas K. Reynolds; Joshua G. Bales; Francis J. DiSalvo","Synthesis and Properties of a New Metal-Rich Nickel Antimonide Telluride or Selenide: Ni7-SbX2 ( δ ≈ 1.3; X = Se or Te)","Chemistry of Materials","2002","14","11","4746","4751","10.1021/cm020585r","","","0.71073","MoKα","","0.0534","0.0534","","","0.1199","0.1199","","","","","","1.279","","","","has coordinates","176729","2020-10-21","18:00:00",""
"4000133","8.6891","0.0002","9.1609","0.0002","9.3638","0.0003","68.97","0.001","79.005","0.001","75.622","0.001","669.65","0.03","","","","","","","","","","","","4","P 1","-P 1","2","","","","- C19 H13 N O -","- C19 H13 N O -","- C38 H26 N2 O2 -","2","2","","Field, Jason E.; Venkataraman, D.","HeterotriangulenesStructure and Properties","Chemistry of Materials","2002","14","3","962","964","10.1021/cm010929y","","","","MoKα","","0.0648","0.0525","","","0.152","0.1657","","","","","","1.058","","","","has coordinates","198537","2020-10-21","18:00:00",""
"4000156","3.2146","0.001","3.2146","0.001","11.3857","0.0013","90","","90","","120","","101.89","0.05","290","2","290","2","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","","","- Cu O2 Sc -","- Cu0.5 O Sc0.5 -","- Cu2 O4 Sc2 -","4","0.166667","","Li, J.; Yokochi, A.; Amos, T. G.; Sleight, A. W.","Strong Negative Thermal Expansion along the O–Cu–O Linkage in CuScO~2~","Chemistry of Materials","2002","14","6","2602","2606","10.1021/cm011633v","","","0.71069","MoKα","","0.0235","0.0187","","","0.0351","0.0358","","","","","","1.255","","","","has coordinates","270058","2021-10-23","00:09:47",""
"4000157","3.2163","0.0004","3.2163","0.0004","11.409","0.001","90","","90","","120","","102.21","0.01","11","1","11","1","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","2H Copper Scandium Oxide","","- Cu O2 Sc -","- Cu O2 Sc -","- Cu2 O4 Sc2 -","2","0.0833333","","Li, J.; Yokochi, A.; Amos, T. G.; Sleight, A. W.","Strong Negative Thermal Expansion along the O–Cu–O Linkage in CuScO~2~","Chemistry of Materials","2002","14","6","2602","2606","10.1021/cm011633v","powder diffraction","neutron","1.5402","neutron","","","","","","","","","","1.79","","","","","","","has coordinates","277839","2022-09-14","18:07:02",""
"4000158","3.2162","0.0004","3.2163","0.0004","11.408","0.001","90","","90","","120","","102.19","0.01","50","1","50","1","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","2H Copper Scandium Oxide","","- Cu O2 Sc -","- Cu O2 Sc -","- Cu2 O4 Sc2 -","2","0.0833333","","Li, J.; Yokochi, A.; Amos, T. G.; Sleight, A. W.","Strong Negative Thermal Expansion along the O–Cu–O Linkage in CuScO~2~","Chemistry of Materials","2002","14","6","2602","2606","10.1021/cm011633v","powder diffraction","neutron","1.5402","neutron","","","","","","","","","","1.79","","","","","","","has coordinates","277839","2022-09-14","18:07:03",""
"4000159","3.2164","0.0004","3.2164","0.0004","11.407","0.001","90","","90","","120","","102.2","0.01","100","1","100","1","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","2H Copper Scandium Oxide","","- Cu O2 Sc -","- Cu O2 Sc -","- Cu2 O4 Sc2 -","2","0.0833333","","Li, J.; Yokochi, A.; Amos, T. G.; Sleight, A. W.","Strong Negative Thermal Expansion along the O–Cu–O Linkage in CuScO~2~","Chemistry of Materials","2002","14","6","2602","2606","10.1021/cm011633v","powder diffraction","neutron","1.5402","neutron","","","","","","","","","","1.63","","","","","","","has coordinates","277839","2022-09-14","18:07:03",""
"4000160","3.2168","0.0004","3.2168","0.0004","11.406","0.001","90","","90","","120","","102.21","0.01","150","1","150","1","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","2H Copper Scandium Oxide","","- Cu O2 Sc -","- Cu Mg0.08 O2 Sc0.92 -","- Cu2 Mg0.16 O4 Sc1.84 -","2","0.0833333","","Li, J.; Yokochi, A.; Amos, T. G.; Sleight, A. W.","Strong Negative Thermal Expansion along the O–Cu–O Linkage in CuScO~2~","Chemistry of Materials","2002","14","6","2602","2606","10.1021/cm011633v","powder diffraction","neutron","1.5402","neutron","","","","","","","","","","1.77","","","","","","","has coordinates","277839","2022-09-14","18:07:03",""
"4000161","3.2173","0.0004","3.2173","0.0004","11.405","0.001","90","","90","","120","","102.24","0.01","200","1","200","1","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","2H Copper Scandium Oxide","","- Cu O2 Sc -","- Cu O2 Sc -","- Cu2 O4 Sc2 -","2","0.0833333","","Li, J.; Yokochi, A.; Amos, T. G.; Sleight, A. W.","Strong Negative Thermal Expansion along the O–Cu–O Linkage in CuScO~2~","Chemistry of Materials","2002","14","6","2602","2606","10.1021/cm011633v","powder diffraction","neutron","1.5402","neutron","","","","","","","","","","1.68","","","","","","","has coordinates","277839","2022-09-14","18:07:03",""
"4000162","3.2182","0.0004","3.2182","0.0004","11.405","0.001","90","","90","","120","","102.29","0.01","250","1","250","1","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","2H Copper Scandium Oxide","","- Cu O2 Sc -","- Cu O2 Sc -","- Cu2 O4 Sc2 -","2","0.0833333","","Li, J.; Yokochi, A.; Amos, T. G.; Sleight, A. W.","Strong Negative Thermal Expansion along the O–Cu–O Linkage in CuScO~2~","Chemistry of Materials","2002","14","6","2602","2606","10.1021/cm011633v","powder diffraction","neutron","1.5402","neutron","","","","","","","","","","1.69","","","","","","","has coordinates","277839","2022-09-14","18:07:03",""
"4000163","3.2189","0.0004","3.2189","0.0004","11.404","0.001","90","","90","","120","","102.33","0.01","300","1","300","1","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","2H Copper Scandium Oxide","","- Cu O2 Sc -","- Cu O2 Sc -","- Cu2 O4 Sc2 -","2","0.0833333","","Li, J.; Yokochi, A.; Amos, T. G.; Sleight, A. W.","Strong Negative Thermal Expansion along the O–Cu–O Linkage in CuScO~2~","Chemistry of Materials","2002","14","6","2602","2606","10.1021/cm011633v","powder diffraction","neutron","1.5402","neutron","","","","","","","","","","1.38","","","","","","","has coordinates","277839","2022-09-14","18:07:03",""
"4000164","3.2275","0.0004","3.2275","0.0004","11.413","0.001","90","","90","","120","","102.96","0.01","573","1","573","1","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","2H Copper Scandium Oxide","","- Cu O2 Sc -","- Cu O2 Sc -","- Cu2 O4 Sc2 -","2","0.0833333","","Li, J.; Yokochi, A.; Amos, T. G.; Sleight, A. W.","Strong Negative Thermal Expansion along the O–Cu–O Linkage in CuScO~2~","Chemistry of Materials","2002","14","6","2602","2606","10.1021/cm011633v","powder diffraction","neutron","1.5402","neutron","","","","","","","","","","1.4","","","","","","","has coordinates","277839","2022-09-14","18:07:03",""
"4000165","3.2315","0.0004","3.2315","0.0004","11.418","0.001","90","","90","","120","","103.26","0.01","723","1","723","1","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","2H Copper Scandium Oxide","","- Cu O2 Sc -","- Cu O2 Sc -","- Cu2 O4 Sc2 -","2","0.0833333","","Li, J.; Yokochi, A.; Amos, T. G.; Sleight, A. W.","Strong Negative Thermal Expansion along the O–Cu–O Linkage in CuScO~2~","Chemistry of Materials","2002","14","6","2602","2606","10.1021/cm011633v","powder diffraction","neutron","1.5402","neutron","","","","","","","","","","1.35","","","","","","","has coordinates","277839","2022-09-14","18:07:03",""
"4000166","3.2357","0.0004","3.2357","0.0004","11.423","0.001","90","","90","","120","","103.57","0.01","873","1","873","1","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","2H Copper Scandium Oxide","","- Cu O2 Sc -","- Cu O2 Sc -","- Cu2 O4 Sc2 -","2","0.0833333","","Li, J.; Yokochi, A.; Amos, T. G.; Sleight, A. W.","Strong Negative Thermal Expansion along the O–Cu–O Linkage in CuScO~2~","Chemistry of Materials","2002","14","6","2602","2606","10.1021/cm011633v","powder diffraction","neutron","1.5402","neutron","","","","","","","","","","1.34","","","","","","","has coordinates","277839","2022-09-14","18:07:03",""
"4000167","3.2422","0.0004","3.2422","0.0004","11.431","0.001","90","","90","","120","","104.06","0.01","1073","1","1073","1","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","2H Copper Scandium Oxide","","- Cu O2 Sc -","- Cu O2 Sc -","- Cu2 O4 Sc2 -","2","0.0833333","","Li, J.; Yokochi, A.; Amos, T. G.; Sleight, A. W.","Strong Negative Thermal Expansion along the O–Cu–O Linkage in CuScO~2~","Chemistry of Materials","2002","14","6","2602","2606","10.1021/cm011633v","powder diffraction","neutron","1.5402","neutron","","","","","","","","","","1.4","","","","","","","has coordinates","277839","2022-09-14","18:07:03",""
"4000168","3.2472","0.0004","3.2472","0.0004","11.436","0.001","90","","90","","120","","104.43","0.01","1206","1","1206","1","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","2H Copper Scandium Oxide","","- Cu O2 Sc -","- Cu O2 Sc -","- Cu2 O4 Sc2 -","2","0.0833333","","Li, J.; Yokochi, A.; Amos, T. G.; Sleight, A. W.","Strong Negative Thermal Expansion along the O–Cu–O Linkage in CuScO~2~","Chemistry of Materials","2002","14","6","2602","2606","10.1021/cm011633v","powder diffraction","neutron","1.5402","neutron","","","","","","","","","","1.47","","","","","","","has coordinates","277839","2022-09-14","18:07:03",""
"4000192","11.93","0.002","16.03","0.003","11.5","0.002","90","","90","","90","","2199.2","0.3","100","1","100","1","","","","","","","","4","P n n m","-P 2 2n","58","","","","- Bi4.6 Ca1.1 O10.5 V -","- Bi4.66375 Ca1.08625 O10.5 V -","- Bi37.31 Ca8.69 O84 V8 -","8","1","","Radosavljevic Evans, Ivana; Tao, Shanwen; Irvine, John T. S.; Howard, Judith A. K.","Synthesis, Crystal Structure, and Oxide Ion Conductivity in Bi~4.6~Ca~1.1~VO~10.5~","Chemistry of Materials","2002","14","9","3700","3704","10.1021/cm021158g","","","","","","","0.0767","","","","0.0911","","","","","","1.0236","","","","has coordinates","218974","2020-10-21","18:00:00",""
"4000202","3.7824","0.0005","3.7824","0.0005","19.244","0.004","90","","90","","90","","275.32","0.08","164","2","164","2","","","","","","","","3","I 4/m m m","-I 4 2","139","Nickel Antimonide Telluride","","","- Ni5.66 Sb Te2 -","- Ni5.66 Sb Te2 -","- Ni11.32 Sb2 Te4 -","2","0.0625","","Reynolds, Thomas K.; Bales, Joshua G.; DiSalvo, Francis J.","Synthesis and Properties of a New Metal-Rich Nickel Antimonide Telluride or Selenide: Ni~7-δ~SbX~2~ (δ ≈ 1.3; X = Se or Te)","Chemistry of Materials","2002","14","11","4746","4751","10.1021/cm020585r","","","0.71073","MoKα","","0.0229","0.0225","","","0.0537","0.0541","","","","","","1.052","","","","has coordinates","178245","2020-10-21","18:00:00",""
"4000210","8.405","0.001","8.405","0.001","20.771","0.004","90","","90","","120","","1270.8","0.3","293","2","293","2","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","","","- B6 Gd H3 O12 -","- B6 Gd O12 -","- B36 Gd6 O72 -","6","0.333333","","Li, Linyan; Lu, Peichao; Wang, Yaoyang; Jin, Xianglin; Li, Guobao; Wang, Yingxia; You, Liping; Lin, Jianhua","Synthesis of Rare Earth Polyborates Using Molten Boric Acid as a Flux","Chemistry of Materials","2002","14","12","4963","4968","10.1021/cm0203870","","","0.71073","MoKα","","0.0272","0.026","","","0.0617","0.0623","","","","","","1.031","","","","has coordinates","218972","2020-10-21","18:00:00",""
"4000211","8.23813","0.00006","8.23813","","33.6377","0.0004","90","","90","","90","","2282.88","","","","","","","","","","","","","3","I 41/a c d :2","-I 4bd 2c","142","","","","- B5 Gd O9 -","- B96 Gd32 O192 -","- B96 Gd32 O192 -","","","","Li, Linyan; Lu, Peichao; Wang, Yaoyang; Jin, Xianglin; Li, Guobao; Wang, Yingxia; You, Liping; Lin, Jianhua","Synthesis of Rare Earth Polyborates Using Molten Boric Acid as a Flux","Chemistry of Materials","2002","14","12","4963","4968","10.1021/cm0203870","powder diffraction","","","","","","","","","","","","","1.94","","","","","","","has coordinates","218972","2020-10-21","18:00:00",""
"4001639","11.1463","0.0005","13.321","0.0006","9.7149","0.0004","90","","105.478","0.001","90","","1390.15","0.11","293","0.2","293","0.2","","","","","","","","3","P 1 c 1","P -2yc","7","","","","- In2 O15 Se6 -","- In2 O15 Se6 -","- In8 O60 Se24 -","4","2","","Ok, Kang Min; Halasyamani, P. Shiv","New Selenites: Syntheses, Structures, and Characterization of Centrosymmetric Al2(Se2O5)3and Ga2(Se2O5)3and Non-centrosymmetric In2(Se2O5)3","Chemistry of Materials","2002","14","5","2360","","10.1021/cm011694t","","","0.71073","MoKα","","0.0316","0.0301","","","0.0813","0.0825","","","","","","0.902","","","","has coordinates","178377","2020-10-21","18:00:00",""
"4001640","8.5609","0.0016","12.89","0.003","10.652","0.003","90","","97.31","0.03","90","","1165.9","0.5","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C8 H24 Nb2 O16 Re2 -","- C8 H24 Nb2 O16 Re2 -","- C16 H48 Nb4 O32 Re4 -","2","0.5","","Shcheglov, Pavel A.; Drobot, Dmitry V.; Seisenbaeva, Gulaim A.; Gohil, Suresh; Kessler, Vadim G.","Alkoxide Route to Mixed Oxides of Rhenium, Niobium, and Tantalum. Preparation and X-ray Single-Crystal Study of a Novel Rhenium−Niobium Methoxo Complex, Nb2(OMe)8(ReO4)2","Chemistry of Materials","2002","14","5","2378","","10.1021/cm011726c","","","0.71073","MoKα","","0.1419","0.0679","","","0.1417","0.1604","","","","","","0.902","","","","has coordinates","178377","2020-10-21","18:00:00",""