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【求助】幫查一下這個晶體結(jié)構(gòu)
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a 5.5301(3) b 10.6157(6) c 11.7537(7) alpha 90.00 beta 90.00 gamma 90.00 p格子 晶體參數(shù)如上,無機(jī)骨架,查重。 希望各位幫一下忙。 |
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*data for ICSD #414008 Coll Code 414008 Rec Date 2005/10/01 Chem Name Nickel Diaqua Hexaoxodivanadate Structured Ni (H2 O)2 V2 O6 Sum H4 Ni1 O8 V2 ANX AB2X8 D(calc) 2.81 Title Synthesis, structure and magnetic properties of the mixed metal oxide solids [ M(H2O)2 V2O6] (M=Co, Ni) Author(s) Khan, M.I.;Deb, S.;Golub, V.O.;O'Connor, C.J.;Doedens, R.J. Reference Journal of Molecular Structure (2004), 707, 217-222 Unit Cell 5.5355(2) 10.6333(4) 11.7615(4) 90.00 90.00 90.00 Vol 692.28 Z 4 Space Group P n m a SG Number 62 Cryst Sys orthorhombic Pearson oP60 Wyckoff d4 c3 R Value .016 Red Cell P 5.535 10.633 11.761 90 90 90 692.289 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments IR, TGA Magnetic structure available in fulltext The structure has been assigned a PDF number (calculated powder diffraction data): 01-073-5555 Structure type : CoV2O6(H2O)2 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H ITF(U) Ni 1 +2 4 c 0.02040(6) 0.7500 0.04089(3) 1 0 0.00667(10) V 1 +5 8 d 0.19610(5) 0.46810(3) 0.17387(2) 1 0 0.00608(9) O 1 -2 8 d 0.1662(2) 0.61969(12) 0.14617(11) 1 0 0.0122(3) O 2 -2 8 d 0.1143(2) 0.38534(13) 0.06339(11) 1 0 0.0133(3) O 3 -2 8 d 0.0056(2) 0.42784(12) 0.29322(11) 1 0 0.0110(3) O 4 -2 4 c -0.2947(3) 0.7500 0.12860(17) 1 0 0.0180(4) H 1 +1 4 c -0.3205 0.7500 0.1961 1 0 0.022 H 2 +1 4 c -0.4218 0.7500 0.0921 1 0 0.022 O 5 -2 4 c 0.3412(3) 0.7500 -0.04801(15) 1 0 0.0113(3) H 3 +1 8 d 0.3676 0.6877 -0.0902 1 0 0.014 Lbl Type 11 22 33 12 13 23 Ni1 Ni2+ 0.00812(16) 0.00566(16) 0.00624(15) 0.000 -0.00086(11)0.000 V1 V5+ 0.00673(15) 0.00529(15) 0.00623(15) 0.00019(10) -0.00067(10)-0.00008(9) O1 O2- 0.0153(6) 0.0085(6) 0.0129(6) 0.0007(5) -0.0025(5) 0.0019(5) O2 O2- 0.0139(6) 0.0128(6) 0.0131(6) -0.0012(5) -0.0029(5) -0.0041(5) O3 O2- 0.0084(6) 0.0136(6) 0.0111(6) 0.0019(5) 0.0014(4) 0.0032(5) O4 O2- 0.0110(9) 0.0337(12) 0.0092(8) 0.000 0.0008(7) 0.000 O5 O2- 0.0122(8) 0.0105(8) 0.0114(8) 0.000 0.0034(7) 0.000 *end for ICSD #414008 |
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