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[交流]
【求助】求助六水氯化鎳晶體結構的cif文件 已有2人參與
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| 各位蟲友,請問哪位有六水氯化鎳晶體結構的cif文件,或者幫我畫出它的八面體立體結構,非常感謝! |
木蟲之王 (文學泰斗)
至尊山羊
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*data for ICSD #22284 Coll Code 22284 Rec Date 1980/01/01 Mod Date 2006/10/01 Chem Name Nickel Chloride Hexahydrate Structured Ni Cl2 (H2 O)6 Sum H12 Cl2 Ni1 O6 ANX AX2Y6 Min Name Nickelbischofite D(calc) 1.97 Title Crystal structure of Ni Cl2 (H2 O)6 at room temperature and 4.2 K by neutron diffraction. Author(s) Kleinberg, R. Reference Journal of Chemical Physics (1969), 50, 4690-4696 Journal of the Physical Society of Japan (1961), 16, 1574-1580 Unit Cell 10.24 7.04 6.58 90. 122.23 90. Vol 401.26 Z 2 Space Group C 1 2/m 1 SG Number 12 Cryst Sys monoclinic Pearson mS42 Wyckoff j i2 a R Value .104 Red Cell C 6.213 6.213 6.58 63.929 63.929 69.017 200.629 Trans Red -0.500 0.500 0.000 / -0.500 -0.500 0.000 / 0.000 0.000 1.000 Comments For X-ray data, cf. 64878, for neutron data at 4.2 K cf. 64879 Cell in I12/m1 setting: a'= 8.73, beta'=97.35, h0l and hk0 data AE: Ni: Cl2 (H2 O)4; Cl: Ni (+7 H-bonds); O1: Ni H2; O2: H2 (+2 H-bonds) This publication corrects errors in an earlier one Compound with mineral name: Nickelbischofite Neutron diffraction (single crystal) The structure has been assigned a PDF number (calculated powder diffraction data): 01-073-0496 The structure has been assigned a PDF number (experimental powder diffraction data): 25-1044 Structure type prototype : NiCl2(H2O)6 Structure type : NiCl2(H2O)6 Unusual difference between calculated and measured density Atom # OX SITE x y z SOF H ITF(B) Ni 1 +2 2 a 0 0 0 1. 0 1.8 Cl 1 -1 4 i 0.2691(8) 0 0.167(1) 1. 0 1.5 O 1 -2 8 j 0.0296(7) 0.203(2) 0.244(1) 1. 0 2.7 O 2 -2 4 i 0.281(1) 0 0.696(2) 1. 0 2.3 H 1 +1 8 j 0.100(1) 0.299(3) 0.269(2) 1. 0 3.5 H 2 +1 8 j 0.444(1) 0.232(4) 0.225(2) 1. 0 3.4 H 3 +1 4 i 0.181(4) 0 0.549(5) 1. 0 5.9 H 4 +1 4 i 0.260(2) 0 0.839(4) 1. 0 1.2 *end for ICSD #22284 |
木蟲之王 (文學泰斗)
至尊山羊
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