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求找cif文件，pdf卡片号是77-1457，CSD号48201已有1人参与
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物质是NH4(FeF4) 发自小木虫Android客户端 |
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*data for ICSD #48201 Coll Code 48201 Rec Date 1986/04/15 Chem Name Ammonium Tetrafluoroferrate(III) Structured N H4 (Fe F4) Sum H4 F4 Fe1 N1 ANX AXY4 D(calc) 2.73 Title Room-Temperature Structure of Ammonium Tetrafluorate(III), N H4 (Fe F4) Author(s) le Blanc, M.;Ferey, G.;Pape, R. Reference Acta Crystallographica C (39,1983-) (1985), 41, 657-660 Unit Cell 7.559(4) 7.575(4) 12.754(8) 90. 90. 90. Vol 730.29 Z 8 Space Group P n m a SG Number 62 Cryst Sys orthorhombic Pearson oP80 Wyckoff d3 c4 b a R Value 0.026 Red Cell P 7.559 7.575 12.754 90 90 90 730.287 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): 01-077-1457 Temperature factors available X-ray diffraction from single crystal Position of 32 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H Fe 1 +3 4 a 0 0 0 1. 0 Fe 2 +3 4 b 0 0 0.5 1. 0 F 1 -1 4 c 0.0364(6) 0.25 -.0309(4) 1. 0 F 2 -1 8 d 0.2501(3) 0.0047(4) 0.4695(3) 1. 0 F 3 -1 4 c 0.4492(6) 0.25 0.0187(3) 1. 0 F 4 -1 8 d 0.0484(5) 0.0352(5) 0.1418(3) 1. 0 F 5 -1 8 d 0.0360(4) 0.0331(5) 0.6438(3) 1. 0 N 1 -3 4 c 0.2880(9) 0.25 0.2562(7) 1. 0 N 2 -3 4 c 0.2747(7) 0.25 0.7594(6) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Fe1 Fe3+ 0.0076(7) 0.0084(23) 0.0114(23) -.0003(3) 0.0000(3) 0.0002(3) Fe2 Fe3+ 0.0066(7) 0.0044(48) 0.0108(22) -.0001(3) -.0001(3) 0.0002(2) F1 F1- 0.0244(20) 0.0076(19) 0.0368(23) 0 0.0089(24) 0 F2 F1- 0.0085(11) 0.0200(12) 0.0350(15) 0.0090(14) 0.0004(13) -.0036(1) F3 F1- 0.0180(17) 0.0065(19) 0.0367(25) 0 0.0060(21) 0 F4 F1- 0.0269(15) 0.0296(17) 0.0171(19) -.0056(15) -.0049(17) -.0010(1) F5 F1- 0.0261(15) 0.0288(17) 0.0103(17) -.0026(15) -.0037(15) 0.0033(1) N1 N3- 0.0350(38) 0.0262(34) 0.0157(36) 0 -.0068(32) 0 N2 N3- 0.0193(37) 0.0249(34) 0.0254(42) 0 -.0017(33) 0 Std. Notes Transformation Method: Tidy Std. Cell 7.5590 7.5750 12.7540 90 90 90 Std. Vol. 730.29 Std. Z 8 Std. SG PNMA Std. Atom Atom # OX SITE x y z SOF Fe 1 +3 4 a 0 0 0 1. Fe 2 +3 4 b 0 0 .5 1. F 1 -1 4 c .53640 .25 .53090 1. F 2 -1 8 d .25010 .00470 .46950 1. F 3 -1 4 c .44920 .25 .01870 1. F 4 -1 8 d .04840 .03520 .14180 1. F 5 -1 8 d .03600 .03310 .64380 1. N 1 -3 4 c .28800 .25 .25620 1. N 2 -3 4 c .27470 .25 .75940 1. *end for ICSD #48201 |
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