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shiliran銀蟲(chóng) (小有名氣)
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[求助]
求CuFeO2的cif文件
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| 求CuFeO2的cif文件做xrd精修用 |
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shiliran
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gyliu
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【答案】應(yīng)助回帖
★
感謝參與，應(yīng)助指數(shù) +1
liuxiaocunde: 金幣+1, 感謝交流 2012-11-09 12:16:02
感謝參與，應(yīng)助指數(shù) +1
liuxiaocunde: 金幣+1, 感謝交流 2012-11-09 12:16:02
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*data for ICSD #27960 Coll Code 27960 Rec Date 1980/01/01 Mod Date 2006/04/01 Chem Name Copper(I) Iron(III) Oxide Structured Cu Fe O2 Sum Cu1 Fe1 O2 ANX ABX2 D(calc) 5.56 Title Sur l'etat de valences dans le compose Cu Fe O2 Author(s) Delorme, C.;Bertaut, E.F. Reference Journal de Physique et du Radium (1953), 14, 129-130 Godishnik na Sofiiskiya Universitet, Fizicheski Fakultet (1966), 59, 47-60 Acta Crystallographica (1,1948-23,1967) (1956), 9, 200-200 Unit Cell 5.96 5.96 5.96 29.43 29.43 29.43 Vol 45.24 Z 1 Space Group R -3 m R SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR4 Wyckoff c b a Red Cell RR 3.027 3.027 5.96 75.285 75.285 60 45.238 Trans Red -1.000 0.000 1.000 / 0.000 -1.000 1.000 / 0.000 0.000 1.000 Comments Hexagonal cell: 3.03, 17.09, at 4.2 K magnetic cell with 2a In preliminary publication (3rd ref., Delorme) alpha=29.26 The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-1953 The structure has been assigned a PDF number (experimental powder diffraction data): 39-246 Structure type : NaCrS2 X-ray diffraction from single crystal No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Cu 1 +2 1 a 0 0 0 1. 0 Fe 1 +2 1 b 0.5 0.5 0.5 1. 0 O 1 -2 2 c 0.1111 0.1111 0.1111 1. 0 *end for ICSD #27960 |
2樓2012-11-07 09:03:16
gyliu
鐵桿木蟲(chóng) (職業(yè)作家)
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*data for ICSD #98488 Coll Code 98488 Rec Date 2005/04/01 Chem Name Copper(I) Iron(III) Oxide Structured Cu Fe O2 Sum Cu1 Fe1 O2 ANX ABX2 D(calc) 5.51 Title Preparation, structural characterization and Moessbauer study of the Cu Fe1-x Vx O2 (0 <= x <= 0.67) delafossite-type solution Author(s) El Ataoui, K.;Doumerc, J.P.;Ammar, A.;Gravereau, P.;Fournes, L.;Wattiaux, A.;Pouchard, M. Reference Solid State Sciences (2003), 5, 1239-1245 Unit Cell 3.0345(2) 3.0345(2) 17.166(1) 90 90 120 Vol 136.89 Z 3 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR4 Wyckoff c b a R Value .055 Red Cell RH 3.034 3.034 5.984 75.312 75.312 60 45.63 Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-3354 Rietveld profile refinement applied Structure type : NaCrS2 X-ray diffraction (powder) At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Cu 1 +1 3 a 0. 0. 0. 1. 0 Fe 1 +3 3 b 0. 0. 0.5 1. 0 O 1 -2 6 c 0. 0. 0.104(1) 1. 0 *end for ICSD #98488 |
3樓2012-11-07 09:04:09
gyliu
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★ ★
liuxiaocunde: 金幣+2, 感謝交流 2012-11-09 12:16:34
liuxiaocunde: 金幣+2, 感謝交流 2012-11-09 12:16:34
|
*data for ICSD #66546 Coll Code 66546 Rec Date 1994/01/19 Mod Date 1999/11/30 Chem Name Copper(I) Ferrate(III) Structured Cu (Fe O2) Sum Cu1 Fe1 O2 ANX ABX2 D(calc) 5.5 Title Structure of hexagonal copper(I) ferrite Author(s) Effenberger, H. Reference Acta Crystallographica C (39,1983-) (1991), 47, 2644-2646 Unit Cell 3.035(1) 3.035(1) 11.449(3) 90. 90. 120. Vol 91.33 Z 2 Space Group P 63/m m c SG Number 194 Cryst Sys hexagonal Pearson hP8 Wyckoff f c a R Value .033 Red Cell P 3.035 3.035 11.449 90 90 120 91.33 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments POL 2H (Delafossite is the 3R-polytype) The structure has been assigned a PDF number (calculated powder diffraction data): 01-079-1546 Structure type : AgFeO2 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H Cu 1 +1 2 c 0.3333 0.6667 0.25 1. 0 Fe 1 +3 2 a 0 0 0 1. 0 O 1 -2 4 f 0.3333 0.6667 0.0892(2) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Cu1 Cu1+ 0.0141(2) 0.0141(2) 0.0036(2) 0.0071(1) 0 0 Fe1 Fe3+ 0.0051(2) 0.0051(2) 0.0064(2) 0.0026(1) 0 0 O1 O2- 0.0069(4) 0.0069(4) 0.0041(6) 0.0035(2) 0 0 *end for ICSD #66546 |
4樓2012-11-07 09:04:37
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