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nextnest木虫 (小有名气)
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求α, β, γ-Ga2O3的CIF文件，多谢！ 已有3人参与
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求Ga2O3的几种多形体α, β, γ-Ga2O3的CIF文件，尤其是γ-Ga2O3的，多谢！ |
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8楼2022-09-01 10:19:11
gyliu
铁杆木虫 (职业作家)
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*data for ICSD #27431 Coll Code 27431 Rec Date 1986/09/23 Mod Date 2006/04/01 Chem Name Gallium Oxide - Alpha Structured Ga2 O3 Sum Ga2 O3 ANX A2X3 D(calc) 6.46 Title Bond lengths in the alpha-Ga2 O3 structure and the high-pressure phase of Ga2-X FeX O3 Author(s) Marezio, M.;Remeika, J.P. Reference Journal of Chemical Physics (1967), 46, 1862-1865 Phase Transition (1992), 38, 127-220 Unit Cell 4.9825(5) 4.9825(5) 13.433(1) 90. 90. 120. Vol 288.8 Z 6 Space Group R -3 c H SG Number 167 Cryst Sys trigonal/rhombohedral Pearson hR10 Wyckoff e c R Value .034 Red Cell RH 4.982 4.982 5.322 62.089 62.089 60 96.267 Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333 Comments Stable up to 923 K (2nd ref., Tomaszewski), above C2/m The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-1610 The structure has been assigned a PDF number (experimental powder diffraction data): 6-503 Structure type : Al2O3 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H ITF(B) Ga 1 +3 12 c 0 0 0.3554(2) 1. 0 0.47 O 1 -2 18 e 0.3049(31) 0 0.25 1. 0 0.73 *end for ICSD #27431 |
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2楼2009-03-16 08:34:05
gyliu
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*data for ICSD #27699 Coll Code 27699 Rec Date 1980/01/01 Mod Date 2006/04/01 Chem Name Gallium Oxide - Beta Structured Ga2 O3 Sum Ga2 O3 ANX A2X3 D(calc) 5.94 Title Strukturen des Hydrargillits und der Zwischenstufen beim Entwaessern Author(s) Saalfeld, H. Reference Neues Jahrbuch fuer Mineralogie. Abhandlungen (Band-Nr) (1950-) (1961), 95, 1-87 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 5.8 3.04 12.23 90. 103.7 90. Vol 209.5 Z 4 Space Group A 1 2/m 1 SG Number 12 Cryst Sys monoclinic Pearson mS20 Wyckoff i7 d R Value .24 Red Cell A 3.04 5.8 6.301 103.287 103.959 89.999 104.752 Trans Red 0.000 -1.000 0.000 / 1.000 0.000 0.000 / 0.000 0.500 0.500 Comments Stable above 923 K (2nd ref., Tomaszewski), below R3-c The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-1776 The structure has been assigned a PDF number (experimental powder diffraction data): 41-1103 X-ray diffraction from single crystal At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Ga 1 +3 2 d 0.5 0 0 0.8 0 Ga 2 +3 4 i 0.25 0 0.125 0.6 0 Ga 3 +3 4 i 0.083 0 0.542 0.6 0 Ga 4 +3 4 i 0.083 0 0.042 0.2 0 Ga 5 +3 4 i 0.189 0 0.36 0.2 0 O 1 -2 4 i 0.162 0.5 0.096 1. 0 O 2 -2 4 i 0 0 0.236 1. 0 O 3 -2 4 i 0.33 0 0.416 1. 0 *end for ICSD #27699 |
3楼2009-03-16 08:36:55
gyliu
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*data for ICSD #152085 Coll Code 152085 Rec Date 2006/10/01 Chem Name Gallium Oxide (2.67/4) - Gamma Structured Ga2.667 O4 Sum Ga2.667 O4 ANX A21X32 D(calc) 5.94 Title Microstructural and thermodynamic study of gamma-(Ga2 O3) Author(s) Zinkevich, M.;Morales, F.M.;Nitsche, H.;Ahrens, M.;Ruehle, M.;Aldinger, F. Reference Zeitschrift fuer Metallkunde (2004), 95(9), 756-762 Unit Cell 8.238(6) 8.238(6) 8.238(6) 90. 90. 90. Vol 559.07 Z 8 Space Group F d -3 m Z SG Number 227 Cryst Sys cubic Pearson cF53 Wyckoff f e d a R Value .0187 Red Cell F 5.825 5.825 5.825 59.999 59.999 59.999 139.767 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Rietveld profile refinement applied X-ray diffraction (powder) Atom # OX SITE x y z SOF H Ga 1 +3 8 a 0.125 0.125 0.125 0.797 0 Ga 2 +3 16 d 0.5 0.5 0.5 0.569 0 Ga 3 +3 48 f 0.919 0.125 0.125 0.122 0 O 1 -2 32 e 0.250 0.250 0.250 1. 0 *end for ICSD #152085 |
4楼2009-03-16 08:37:38
