# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-26T08:57:20+02:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P 21 m a' 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
"2106787","8.649","","8.176","","7.4453","","90","","90","","90","","526.489","","","","","","","","","","","","","3","P 21 m a","P -2a 2a","26","","Rb Th3 F13","","- F13 Rb Th3 -","- F13 Rb Th3 -","- F26 Rb2 Th6 -","2","0.5","","Brunton, G.","The Crystal Structure of Rb Th3 F13","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1823","1826","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4002947","5.5495","0.0003","7.7714","0.0004","5.5088","0.0003","90","","90","","90","","237.58","0.02","293","","293","","","","","","","","","4","P 21 m a","P -2a 2a","26","","","","- Na Nb0.9 O2.95 Ti0.1 -","- Na Nb0.9 O2.95005 Ti0.1 -","- Na4 Nb3.6 O11.8002 Ti0.4 -","4","1","","Gouget, Guillaume; Duttine, Mathieu; Chung, U-Chan; Fourcade, Sébastien; Mauvy, Fabrice; Braida, Marc-David; Le Mercier, Thierry; Demourgues, Alain","High Ionic Conductivity in Oxygen-Deficient Ti-Substituted Sodium Niobates and the Key Role of Structural Features","Chemistry of Materials","2019","31","8","2828","","10.1021/acs.chemmater.8b05292","powder diffraction","x-ray","1.54187","","","0.0418","0.0355","","0.0536","0.051","","","","3.03","","","","","","","has coordinates","220371","2020-10-21","18:00:00",""
"4002950","5.5342","0.0003","7.7926","0.0003","5.5182","0.0003","90","","90","","90","","237.98","0.02","373","","373","","","","","","","","","4","P 21 m a","P -2a 2a","26","","","","- Na Nb0.9 O2.95 Ti0.1 -","- Na Nb0.9 O2.95005 Ti0.1 -","- Na4 Nb3.6 O11.8002 Ti0.4 -","4","1","","Gouget, Guillaume; Duttine, Mathieu; Chung, U-Chan; Fourcade, Sébastien; Mauvy, Fabrice; Braida, Marc-David; Le Mercier, Thierry; Demourgues, Alain","High Ionic Conductivity in Oxygen-Deficient Ti-Substituted Sodium Niobates and the Key Role of Structural Features","Chemistry of Materials","2019","31","8","2828","","10.1021/acs.chemmater.8b05292","powder diffraction","x-ray","1.79028","","","0.0298","0.0223","","0.0386","0.0367","","","","2.35","","","","","","","has coordinates","220374","2020-10-21","18:00:00",""
"4003016","10.3676","0.0002","5.99871","0.00012","4.71309","0.00009","90","","90","","90","","293.118","0.01","293","","293","","","","","","","","","4","P 21 m a","P -2a 2a","26","","","","- Fe1.055 Li0.945 O4 P0.837 -","- Fe1.068 Li0.93201 O4 P0.841 -","- Fe4.272 Li3.72804 O16 P3.364 -","4","1","","Sumanov, Vasily D.; Aksyonov, Dmitry A.; Drozhzhin, Oleg A.; Presniakov, Igor; Sobolev, Alexey V.; Glazkova, Iana; Tsirlin, Alexander A.; Rupasov, Dmitry; Senyshyn, Anatoliy; Kolesnik, Irina V.; Stevenson, Keith J.; Antipov, Evgeny; Abakumov, Artem M.","“Hydrotriphylites” Li1‒xFe1+x(PO4)1‒y(OH)4y as Cathode Materials for Li-ion Batteries","Chemistry of Materials","2019","31","14","5035","","10.1021/acs.chemmater.9b00627","powder diffraction","neutron","1.54733","neutron","","0.0277","0.0277","","0.0368","0.0368","","","","1.64","","","","","","","has coordinates","220439","2020-10-21","18:00:00",""
"4003017","10.3385","0.0002","5.99521","0.00013","4.70108","0.0001","90","","90","","90","","291.38","0.01","293","","293","","","","","","","","","4","P 21 m a","P -2a 2a","26","","","","- Fe1.035 Li0.965 O4 P0.905 -","- Fe1.0354 Li0.96503 O4 P0.906 -","- Fe4.1416 Li3.86012 O16 P3.624 -","4","1","","Sumanov, Vasily D.; Aksyonov, Dmitry A.; Drozhzhin, Oleg A.; Presniakov, Igor; Sobolev, Alexey V.; Glazkova, Iana; Tsirlin, Alexander A.; Rupasov, Dmitry; Senyshyn, Anatoliy; Kolesnik, Irina V.; Stevenson, Keith J.; Antipov, Evgeny; Abakumov, Artem M.","“Hydrotriphylites” Li1‒xFe1+x(PO4)1‒y(OH)4y as Cathode Materials for Li-ion Batteries","Chemistry of Materials","2019","31","14","5035","","10.1021/acs.chemmater.9b00627","powder diffraction","neutron","1.5472","neutron","","0.018","0.0179","","0.0267","0.0267","","","","1.52","","","","","","","has coordinates","220440","2020-10-21","18:00:00",""
"4113923","7.866","0.002","7.816","0.004","15.123","0.0027","90","","90","","90","","929.8","0.6","","","","","","","","","","","","1","P 21 m a","P -2a 2a","26","","","","- Fe -","- Fe -","- Fe16 -","16","4","","Patrick M. Woodward; Emmanuelle Suard; Pavel Karen","Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5","Journal of the American Chemical Society","2003","125","","8889","8899","10.1021/ja034813+","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","292204","2024-06-05","14:01:47",""
"4113925","7.868","0.002","7.857","0.004","15.154","0.0027","90","","90","","90","","936.8","0.6","","","","","","","","","","","","1","P 21 m a","P -2a 2a","26","","","","- Fe -","- Fe -","- Fe16 -","16","4","","Patrick M. Woodward; Emmanuelle Suard; Pavel Karen","Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5","Journal of the American Chemical Society","2003","125","","8889","8899","10.1021/ja034813+","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","292204","2024-06-05","14:01:47",""
"4113926","7.99949","0.0001","3.91587","0.00005","7.63343","0.0001","90","","90","","90","","239.117","0.005","","","","","","","","","","","","4","P 21 m a","P -2a 2a","26","","","","- Ba Fe2 Nd O5 -","- Ba Fe2 Nd O5 -","- Ba2 Fe4 Nd2 O10 -","2","0.5","","Patrick M. Woodward; Emmanuelle Suard; Pavel Karen","Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5","Journal of the American Chemical Society","2003","125","","8889","8899","10.1021/ja034813+","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4113927","7.998","0.0006","7.833","0.0011","15.2643","0.0011","90","","90","","90","","956.28","0.17","","","","","","","","","","","","2","P 21 m a","P -2a 2a","26","","","","- Fe Nd -","- Fe2 Nd -","- Fe16 Nd8 -","8","2","","Patrick M. Woodward; Emmanuelle Suard; Pavel Karen","Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5","Journal of the American Chemical Society","2003","125","","8889","8899","10.1021/ja034813+","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4113929","8.00318","0.00013","3.92013","0.00007","7.64047","0.00013","90","","90","","90","","239.708","0.007","","","","","","","","","","","","4","P 21 m a","P -2a 2a","26","","","","- Ba Fe2 Nd O5 -","- Ba Fe2 Nd O5 -","- Ba2 Fe4 Nd2 O10 -","2","0.5","","Patrick M. Woodward; Emmanuelle Suard; Pavel Karen","Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5","Journal of the American Chemical Society","2003","125","","8889","8899","10.1021/ja034813+","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4113930","8.0039","0.0014","7.841","0.0029","15.2824","0.0026","90","","90","","90","","959.1","0.4","","","","","","","","","","","","1","P 21 m a","P -2a 2a","26","","","","- Fe -","- Fe -","- Fe16 -","16","4","","Patrick M. Woodward; Emmanuelle Suard; Pavel Karen","Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5","Journal of the American Chemical Society","2003","125","","8889","8899","10.1021/ja034813+","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","292204","2024-06-05","14:01:47",""
"4113933","7.9339","0.0013","7.9035","0.0033","15.2801","0.002","90","","90","","90","","958.1","0.4","","","","","","","","","","","","1","P 21 m a","P -2a 2a","26","","","","- Fe -","- Fe -","- Fe16 -","16","4","","Patrick M. Woodward; Emmanuelle Suard; Pavel Karen","Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5","Journal of the American Chemical Society","2003","125","","8889","8899","10.1021/ja034813+","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","292204","2024-06-05","14:01:47",""
"4113935","7.9398","0.0017","7.9197","0.0034","15.2933","0.0024","90","","90","","90","","961.7","0.5","","","","","","","","","","","","1","P 21 m a","P -2a 2a","26","","","","- Fe -","- Fe -","- Fe16 -","16","4","","Patrick M. Woodward; Emmanuelle Suard; Pavel Karen","Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5","Journal of the American Chemical Society","2003","125","","8889","8899","10.1021/ja034813+","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","292204","2024-06-05","14:01:47",""
"4113938","7.9423","0.0025","7.937","0.005","15.3127","0.0032","90","","90","","90","","965.3","0.7","","","","","","","","","","","","1","P 21 m a","P -2a 2a","26","","","","- Fe -","- Fe -","- Fe16 -","16","4","","Patrick M. Woodward; Emmanuelle Suard; Pavel Karen","Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5","Journal of the American Chemical Society","2003","125","","8889","8899","10.1021/ja034813+","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","292204","2024-06-05","14:01:47",""
"4113940","7.948","0.004","7.94","0.009","15.336","0.007","90","","90","","90","","967.8","1.3","","","","","","","","","","","","1","P 21 m a","P -2a 2a","26","","","","- Fe -","- Fe -","- Fe16 -","16","4","","Patrick M. Woodward; Emmanuelle Suard; Pavel Karen","Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5","Journal of the American Chemical Society","2003","125","","8889","8899","10.1021/ja034813+","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","292204","2024-06-05","14:01:47",""
"4312607","17.4467","0.0004","13.1553","0.0002","8.0191","0.0007","90","","90","","90","","1840.52","0.17","293","2","293","2","","","","","","","","6","P 21 m a","P -2a 2a","26","","","","- C15 H22 B Cl N6 Ni -","- C15 H22 B Cl N6 Ni -","- C60 H88 B4 Cl4 N24 Ni4 -","4","1","","Patrick J. Desrochers; Stacey LeLievre; Rosemary J. Johnson; Brian T. Lamb; Andrea L. Phelps; A. W. Cordes; Weiwei Gu; Stephen P. Cramer","A Stable Monomeric Nickel Borohydride","Inorganic Chemistry","2003","42","","7945","7950","10.1021/ic034687a","","","0.7107","MoKα","","0.0475","0.036","","","0.0893","0.0943","","","","","","1.079","","","","has coordinates","179165","2020-10-21","18:00:00",""
"4338307","11.9312","0.0003","6.8866","0.0002","23.532","0.0006","90","","90","","90","","1933.52","0.09","100","2","100","2","","","","","","","","4","P 21 m a","P -2a 2a","26","","","","- B10 K10 O78 U16 -","- B10 K10 O78 U16 -","- B10 K10 O78 U16 -","1","0.25","","Stritzinger, Jared T.; Alekseev, Evgeny V.; Polinski, Matthew J.; Cross, Justin N.; Eaton, Teresa M.; Albrecht-Schmitt, Thomas E","Further Evidence for the Stabilization of U(V) within a Tetraoxo Core.","Inorganic chemistry","2014","53","10","5294","5299","10.1021/ic500523a","","","0.71073","MoKα","","0.0254","0.0238","","","0.0563","0.0574","","","","","","1.056","","","","has coordinates","179486","2020-10-21","18:00:00",""
"7057828","9.7312","0.0006","10.785","0.0003","4.8799","0.0003","90","","90","","90","","512.15","0.05","293","","293","","","","","","","","","6","P 21 m a","P -2a 2a","26","","CoSO4(MXDA)","","- C8 H12 Co N2 O4 S -","- C8 H12 Co N2 O4 S -","- C16 H24 Co2 N4 O8 S2 -","2","0.5","","Luberda-Durnaś, K.; Konieczny, P.; Pełka, R.; Oszajca, M.; Gonzalez Guillen, A.; Korecki, J.; Ciesielska, Z.; Łasocha, W.","Two-step magnetic transition in hybrid organic‒inorganic materials of the (m-xylylenediamine)MeSO4 (Me ‒ Mn, Fe, Co, Ni) type","New Journal of Chemistry","2018","42","22","18225","","10.1039/C8NJ04036B","powder diffraction","x-ray","1.5418","CuKα","","0.0552","0.055","","0.0632","0.0632","","","","2.56","","","","","","","has coordinates","230207","2020-10-21","18:00:00",""
"7057829","9.8032","0.0007","10.9845","0.0006","4.9528","0.0003","90","","90","","90","","533.33","0.06","293","","293","","","","","","","","","6","P 21 m a","P -2a 2a","26","","MnSO4(MXDA)","","- C8 H12 Mn N2 O4 S -","- C8 H12 Mn N2 O4 S -","- C16 H24 Mn2 N4 O8 S2 -","2","0.5","","Luberda-Durnaś, K.; Konieczny, P.; Pełka, R.; Oszajca, M.; Gonzalez Guillen, A.; Korecki, J.; Ciesielska, Z.; Łasocha, W.","Two-step magnetic transition in hybrid organic‒inorganic materials of the (m-xylylenediamine)MeSO4 (Me ‒ Mn, Fe, Co, Ni) type","New Journal of Chemistry","2018","42","22","18225","","10.1039/C8NJ04036B","powder diffraction","x-ray","1.5418","CuKα","","0.0509","0.0496","","0.0596","0.0595","","","","2.41","","","","","","","has coordinates","230207","2020-10-21","18:00:00",""
"7057830","9.6973","0.0004","10.6875","0.0003","4.8399","0.0003","90","","90","","90","","501.61","0.04","293","","293","","","","","","","","","6","P 21 m a","P -2a 2a","26","","NiSO4(MXDA)","","- C8 H12 N2 Ni O4 S -","- C8 H12 N2 Ni O4 S -","- C16 H24 N4 Ni2 O8 S2 -","2","0.5","","Luberda-Durnaś, K.; Konieczny, P.; Pełka, R.; Oszajca, M.; Gonzalez Guillen, A.; Korecki, J.; Ciesielska, Z.; Łasocha, W.","Two-step magnetic transition in hybrid organic‒inorganic materials of the (m-xylylenediamine)MeSO4 (Me ‒ Mn, Fe, Co, Ni) type","New Journal of Chemistry","2018","42","22","18225","","10.1039/C8NJ04036B","powder diffraction","x-ray","1.5418","CuKα","","0.0921","0.0921","","0.1114","0.1114","","","","8.83","","","","","","","has coordinates","230207","2020-10-21","18:00:00",""
"7057831","9.76","0.002","10.8769","0.001","4.9043","0.0009","90","","90","","90","","520.63","0.15","293","","293","","","","","","","","","6","P 21 m a","P -2a 2a","26","","FeSO4(MXDA)","","- C8 H12 Fe N2 O4 S -","- C8 H12 Fe N2 O4 S -","- C16 H24 Fe2 N4 O8 S2 -","2","0.5","","Luberda-Durnaś, K.; Konieczny, P.; Pełka, R.; Oszajca, M.; Gonzalez Guillen, A.; Korecki, J.; Ciesielska, Z.; Łasocha, W.","Two-step magnetic transition in hybrid organic‒inorganic materials of the (m-xylylenediamine)MeSO4 (Me ‒ Mn, Fe, Co, Ni) type","New Journal of Chemistry","2018","42","22","18225","","10.1039/C8NJ04036B","powder diffraction","x-ray","1.5418","CuKα","","0.1119","0.1045","","0.1112","0.1098","","","","1.25","","","","","","","has coordinates","230207","2020-10-21","18:00:00",""
"8103441","17.506","","15.162","","3.968","","90","","90","","90","","1053.21","","","","","","","","","","","","","4","P 21 m a","P -2a 2a","26","","K3 (Nb3 O6 (B O3)2)","","- B2 K3 Nb3 O12 -","- B2 K3 Nb3 O12 -","- B8 K12 Nb12 O48 -","4","1","","Held, P.; Becker, P.; Bohaty, L.","Crystal growth of ferroelectric and ferroelastic K3 (Nb3 O6 (B O3)2) and crystal structure of the room temperature modification","Zeitschrift fuer Kristallographie (149,1979-)","1996","211","","449","452","","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"8103922","14.833","","8.696","","7.455","","90","","90","","90","","961.604","","","","","","","","","","","","","5","P 21 m a","P -2a 2a","26","","(N H4) (Cd I3) (H2 O)","","- Cd H6 I3 N O -","- Cd I3 N O -","- Cd4 I12 N4 O4 -","4","1","","Sondergeld, P.; Paulus, H.; Fuess, H.","Crystal structure of ammonium triiodocadmate monohydrate, (N H4) (Cd I3) (H2 O)","Zeitschrift fuer Kristallographie (149,1979-)","1993","208","","376","377","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"9014103","5.571","","7.766","","5.513","","90","","90","","90","","238.517","","","","","","","","","","","","Synthetic","3","P 21 m a","P -2a 2a","26","","","Lueshite","- Na Nb O3 -","- Na Nb O3 -","- Na4 Nb4 O12 -","4","1","","Johnston, K. E.; Tang, C. C.; Parker, J. E.; Knight, K. S.; Lightfoot, P.; Ashbrook, S. E.","The polar phase of NaNbO3: a combined study by powder diffraction, solid-state NMR and first-principles calculations Note: this is a polymorph of lueshite","Journal of the American Chemical Society","2010","132","","8732","8746","10.1021/ja101860r","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""