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MgCl2的晶体结构
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| 请问有哪位大侠知道，无水氯化镁和六水合氯化镁的晶体结构的吗，比如属于哪个晶系，晶胞参数是什么，等等，非常感谢哈！！貌似CCDC上可以查，但申请账号好像很麻烦，如果哪位高人有CCDC的账号，方便的话可不可以帮我查一下啊，真的非常感谢！！ |
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君-good(金币+3): 2010-11-25 15:07:30
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Chem Name Magnesium Chloride Hexahydrate Structured Mg Cl2 (H2 O)6 Sum H12 Cl2 Mg1 O6 ANX AX2Y6 Min Name Bischofite D(calc) 1.57 Title Die Struktur von Magnesiumchlorid- und Magnesiumbromidhexahydrat. Author(s) Andress, K.R.;Gundermann, J. Reference Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) (1934), 87, 345-369 Unit Cell 9.90(3) 7.15(3) 6.10(3) 90. 94.00(33) 90. Vol 430.74 Z 2 Space Group C 1 2/m 1 SG Number 12 Cryst Sys monoclinic Pearson mS42 Wyckoff j i2 a Red Cell C 6.1 6.105 6.105 71.675 86.758 86.758 215.368 Trans Red 0.000 0.000 1.000 / -0.500 0.500 0.000 / -0.500 -0.500 0.000 Comments AE: Mg: (H2O)6; Cl: (H2O)10; O1: MgH2 (+4Cl); O2: MgH2 (+3Cl) Compound with mineral name: Bischofite The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-1039 The structure has been assigned a PDF number (experimental powder diffraction data): 25-515 Structure type prototype : MgCl2(H2O)6 Structure type : MgCl2(H2O)6 X-ray diffraction from single crystal No R value given in the paper. At least one temperature factor missing in the paper. Position of 24 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H Mg 1 +2 2 a 0 0 0 1. 0 Cl 1 -1 4 i 0.318(2) 0 0.615(3) 1. 0 O 1 -2 4 i 0.200(5) 0 0.110(3) 1. H2 O 2 -2 8 j 0.960(3) 0.200(5) 0.225(3) 1. H2 |
3楼2010-11-23 12:37:30
君-good(金币+3, 博学EPI+1): 2010-11-25 15:07:22
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MgCl2属于R3MH空间群 Chem Name Magnesium Chloride Structured Mg Cl2 Sum Cl2 Mg1 ANX AX2 Min Name Chloromagnesite D(calc) 2.34 Title The structures and crystal chemistry of magnesium chloride and cadmium chloride Author(s) Partin, D.E.;O'Keefe, M. Reference Journal of Solid State Chemistry (1991), 95, 176-183 Unit Cell 3.6363(1) 3.6363(1) 17.66629(50) 90. 90. 120. Vol 202.3 Z 3 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR3 Wyckoff c a R Value 0.1 Red Cell RH 3.636 3.636 6.251 73.092 73.092 60 67.433 Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333 Comments Compound with mineral name: Chloromagnesite The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-1567 The structure has been assigned a PDF number (experimental powder diffraction data): 37-774 Rietveld profile refinement applied Structure type : CdCl2(3R) X-ray diffraction (powder) Atom # OX SITE x y z SOF H Mg 1 +2 3 a 0 0 0 1. 0 Cl 1 -1 6 c 0 0 0.25784(8) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Mg1 Mg2+ 0.025(2) 0.025(2) 0.027(2) 0.012(2) 0 0 Cl1 Cl1- 0.045(2) 0.045(2) 0.003(1) 0.0220(9) 0 0 *end for ICSD #86439 |
2楼2010-11-23 12:34:35
