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【求助】La(OH)3和-LaVO4 cif文件
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La(OH)3 Card Information Names: Lanthanum Hydroxide Formula: La ( O H )3 PDF Number: 36-1481 Quality: star Subfiles: inorganic CP EDU NBS Cell and Symmetry Information System: hexagonal Space Group: P63/m (no. 176) a: 6.5286 c: 3.8588 Z: 2 Instrument Information Radiation: CuKa1 Wavelength: 1.5405981 Filter: Graph Instrument(d): diffractometer Cut Off: 17.7 Standard: W Instrument(I): diffractometer I type: peak heights LaVO4 Card Information Names: Lanthanum Vanadium Oxide Formula: La V O4 PDF Number: 50-367 Quality: star Subfiles: inorganic COR Cell and Symmetry Information System: monoclinic Space Group: P21/n (no. 14) a: 7.0434 b: 7.2793 c: 6.7211 b: 104.861 Density (Dx): 5.062 Z: 4 Instrument Information Radiation: CuKa1 Wavelength: 1.54056 Instrument(d): diffractometer Instrument(I): diffractometer I type: unknown |
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xmuamoy
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wdwsnnu(金币+1,VIP+0):谢谢，能否直接把cif文件倒给我，有这些数据自己还得画图 1-9 12:30
wdwsnnu(金币+1,VIP+0):谢谢，能否直接把cif文件倒给我，有这些数据自己还得画图 1-9 12:30
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*data for ICSD #200090 Coll Code 200090 Rec Date 1980/01/01 Mod Date 2007/08/01 Chem Name Lanthanum Hydroxide Structured La (O H)3 Sum H3 La1 O3 ANX AX3 D(calc) 4.41 Title Structural trends in the lanthanide trihydroxides Author(s) Beall, G.W.;Milligan, W.O.;Wolcott, H.A. Reference Journal of Inorganic and Nuclear Chemistry (1977), 39, 65-70 Powder Diffraction (1986), 1, 77-99 Unit Cell 6.547(6) 6.547(6) 3.854(3) 90. 90. 120. Vol 143.06 Z 2 Space Group P 63/m SG Number 176 Cryst Sys hexagonal Pearson hP14 Wyckoff h c R Value .0311 Red Cell P 3.854 6.547 6.547 120 90 90 143.063 Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000 Comments Cell from 2nd ref. (McMurdie et al., National Bureau of Standards): 6.5286(5), 3.8588(5) The structure has been assigned a PDF number (experimental powder diffraction data): 36-1481 Structure type : UCl3 X-ray diffraction from single crystal Position of 6 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H La 1 +3 2 c 0.33333 0.66667 0.25 1. 0 O 1 -2 6 h 0.3916(6) 0.3095(6) 0.25 1. H1 Lbl Type U11 U22 U33 U12 U13 U23 La1 La3+ 0.0067(2) 0.0067(2) 0.0047(2) 0.00335 0 0 O1 O2- 0.013(1) 0.0091(9) 0.012(1) 0.00305(40) 0 0 *end for ICSD #200090 |
2楼2010-01-09 08:08:06
xmuamoy
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*data for ICSD #400 Coll Code 400 Rec Date 1980/01/01 Mod Date 2005/10/01 Chem Name Lanthanum Vanadate Structured La (V O4) Sum La1 O4 V1 ANX ABX4 D(calc) 5.05 Title Lanthanum orthovanadate Author(s) Rice, C.E.;Robinson, W.R. Reference Acta Crystallographica B (24,1968-38,1982) (1976), 32, 2232-2233 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 7.047(1) 7.286(1) 6.725(1) 90. 104.85(1) 90. Vol 333.76 Z 4 Space Group P 1 21/n 1 SG Number 14 Cryst Sys monoclinic Pearson mP24 Wyckoff e6 R Value .027 Red Cell P 6.725 7.047 7.286 90 90 104.85 333.759 Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000 Comments Stable up to 573 K (2nd ref., Tomaszewski), above I41/amd The structure has been assigned a PDF number (calculated powder diffraction data): 01-070-0216 The structure has been assigned a PDF number (experimental powder diffraction data): 50-367 Structure type : CePO4(mP) X-ray diffraction from single crystal Atom # OX SITE x y z SOF H La 1 +3 4 e 0.27633(3) 0.15725(3) 0.10364(4) 1. 0 V 1 +5 4 e 0.30055(10) 0.16465(9) 0.61494(11) 1. 0 O 1 -2 4 e 0.24354(4) -.0013(4) 0.4263(5) 1. 0 O 2 -2 4 e 0.3864(4) 0.3434(4) 0.4954(5) 1. 0 O 3 -2 4 e 0.4815(5) 0.1056(4) 0.8239(5) 1. 0 O 4 -2 4 e 0.1180(5) 0.2203(4) 0.7272(5) 1. 0 Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 La1 La3+ 0.00325(5) 0.00238(5) 0.00329(6) 0.00005(4) 0.00084(4) 0.00042(4) V1 V5+ 0.00296(12) 0.00226(10) 0.00244(14) -.00010(9) 0.00108(10) -.00006(10) O1 O2- 0.0064(6) 0.0034(5) 0.0062(7) -.0010(4) 0.0026(5) -.0010(5) O2 O2- 0.0057(6) 0.0042(5) 0.0074(7) -.0004(4) 0.0027(5) -.0014(5) O3 O2- 0.0068(6) 0.0053(5) 0.0054(7) 0.0014(5) 0.0002(5) -.0012(5) O4 O2- 0.0051(6) 0.0061(5) 0.0055(7) 0.0002(4) 0.0016(5) -.0007(5) *end for ICSD #400 |
3楼2010-01-09 08:09:47
xmuamoy
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4楼2010-01-09 13:24:38
