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【求助】求La2O2CO3的CIF文件
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Crystal Information Title Dilanthanum Dioxide Carbonate Formula La2 O2 (C O3) Comments Structure determination of La2 O2 C O3-II and the unusual disordered phase La2 O2.52 (C O3)0.74 Li0.52 using powder diffraction Asymmetric Unit Asymmetric Unit: 5 atoms Unit Cell: 24 atoms index label type x y z sof utype uiso 0 La1 La3+ 0.3333 0.6667 0.0957 1.0000 2 0.0000 1 O1 O2- 0.3333 0.6667 0.5577 1.0000 1 0.0152 2 O2 O2- 0.0000 0.0000 0.1786 1.0000 1 0.0380 3 O3 O2- 0.2350 0.4700 0.2500 0.3330 1 0.0253 4 C1 C 0.0400 0.0800 0.2500 0.3330 1 0.0266 Cell Parameters a b c a b g 4.0755 4.0755 15.957 90 90 120 Formula Units: 2 Symmetry Hall Symbol -P 6c 2c Equivalent Positions 24 HM Symbol P 63/m m c HM Number 194 Setting Standard Centrosymmetric Yes Lattice Type P Point Group 6/mmm Laue Class 6/mmm |
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*data for ICSD #202988 Coll Code 202988 Rec Date 1990/06/08 Mod Date 2008/08/01 Chem Name Dilanthanum Dioxide Carbonate Structured La2 O2 (C O3) Sum C1 La2 O5 ANX AB2X5 D(calc) 5.35 Title Structure determination of La2 O2 C O3-II and the unusual disordered phase La2 O2.52 (C O3)0.74 Li0.52 using powder diffraction Author(s) Attfield, J.P.;Ferey, G. Reference Journal of Solid State Chemistry (1989), 82, 132-138 Unit Cell 4.0755(6) 4.0755(6) 15.957(1) 90. 90. 120. Vol 229.53 Z 2 Space Group P 63/m m c SG Number 194 Cryst Sys hexagonal Pearson hP16 Wyckoff h2 f2 e R Value .075 Red Cell P 4.075 4.075 15.957 90 90 120 229.532 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-084-1963 The structure has been assigned a PDF number (experimental powder diffraction data): 37-804 Rietveld profile refinement applied Temperature factors available Structure type : Nd2O2CO3 X-ray diffraction (powder) At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. Atom # OX SITE x y z SOF H ITF(B) La 1 +3 4 f 0.33333 0.66667 0.09570(4) 1. 0 0 O 1 -2 4 f 0.33333 0.66667 0.5577(3) 1. 0 1.2(1) O 2 -2 4 e 0 0 0.1786(4) 1. 0 3.0(2) O 3 -2 6 h 0.235(2) 0.470(3) 0.25 0.333 0 2.0(4) C 1 +4 6 h 0.040(6) 0.080(11) 0.25 0.333 0 2.1(8) Lbl Type B11 B22 B33 B12 B13 B23 La1 La3+ 0.224(2) 0.224(2) 0.336(1) 0.112 0 0 Std. Notes Transformation Method: Tidy Std. Cell 4.0755 4.0755 15.9570 90 90 120 Std. Vol. 229.53 Std. Z 2 Std. SG P63/MMC Std. Atom Atom # OX SITE x y z SOF La 1 +3 4 f .33333 .66667 .09570 1. O 1 -2 4 f .33333 .66667 .55770 1. O 2 -2 4 e 0 0 .17860 1. O 3 -2 6 h .23500 .47000 .25 .333 C 1 +4 6 h .04000 .08000 .25 .333 *end for ICSD #202988 |
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