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春迷雨蔓新蟲 (小有名氣)
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[交流]
蒙脫石晶體 已有2人參與
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求蒙脫石晶體的cif文件,求大神幫幫我 郵箱522167977@qq.com 發(fā)自小木蟲Android客戶端 最基礎(chǔ)的蒙脫石分子結(jié)構(gòu) |
礦物材料與應(yīng)用 |
鐵桿木蟲 (著名寫手)
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data_global _chemical_name_mineral 'Montmorillonite' loop_ _publ_author_name 'Viani A' 'Gualtieri A' 'Artioli G' _journal_name_full 'American Mineralogist' _journal_volume 87 _journal_year 2002 _journal_page_first 966 _journal_page_last 975 _publ_section_title ; The nature of disorder in montmorillonite by simulation of X-ray powder patterns Note: Structural simulation model ; _database_code_amcsd 0002868 _chemical_formula_sum 'Al2 Si4 O12 Ca.5' _chemical_formula_sum '' _cell_length_a 5.18 _cell_length_b 8.98 _cell_length_c 15.00 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 697.746 _exptl_crystal_density_diffrn 1.801 _symmetry_space_group_name_H-M 'P 1' loop_ _space_group_symop_operation_xyz 'x,y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Al 0.87530 0.33300 0.22140 1.00000 0.02000 Al 0.87530 0.66700 0.22140 1.00000 0.02000 Al 0.37530 0.83300 0.22140 1.00000 0.02000 Al 0.37530 0.16700 0.22140 1.00000 0.02000 Si 0.55880 0.32900 0.04300 1.00000 0.02000 Si 0.55880 0.67100 0.04300 1.00000 0.02000 Si 0.69190 0.82900 0.39990 1.00000 0.02000 Si 0.69190 0.17100 0.39990 1.00000 0.02000 Si 0.05880 0.82900 0.04300 1.00000 0.02000 Si 0.05880 0.17100 0.04300 1.00000 0.02000 Si 0.19190 0.32900 0.39990 1.00000 0.02000 Si 0.19190 0.67100 0.39990 1.00000 0.02000 O 0.51340 0.50000 0.00990 1.00000 0.02000 O 0.82800 0.72800 0.00000 1.00000 0.02000 O 0.82800 0.27200 0.00000 1.00000 0.02000 O 0.49540 0.00000 0.15200 1.00000 0.02000 O 0.56820 0.69100 0.14870 1.00000 0.02000 O 0.57220 0.30900 0.14870 1.00000 0.02000 O 0.73730 0.00000 0.43290 1.00000 0.02000 O 0.42270 0.22800 0.44280 1.00000 0.02000 O 0.42270 0.77200 0.44280 1.00000 0.02000 O 0.75530 0.50000 0.29080 1.00000 0.02000 O 0.68240 0.19100 0.29410 1.00000 0.02000 O 0.67840 0.80900 0.29410 1.00000 0.02000 O 0.01340 0.00000 0.00990 1.00000 0.02000 O 0.32800 0.22800 0.00000 1.00000 0.02000 O 0.32800 0.77200 0.00000 1.00000 0.02000 O 0.99540 0.50000 0.15200 1.00000 0.02000 O 0.06820 0.19100 0.14870 1.00000 0.02000 O 0.07220 0.80900 0.14870 1.00000 0.02000 O 0.23730 0.50000 0.43290 1.00000 0.02000 O 0.92270 0.72800 0.44280 1.00000 0.02000 O 0.92270 0.27200 0.44280 1.00000 0.02000 O 0.25530 0.00000 0.29080 1.00000 0.02000 O 0.18240 0.69100 0.29410 1.00000 0.02000 O 0.17840 0.30900 0.29410 1.00000 0.02000 Ca 0.18930 0.00000 0.72150 0.50000 0.02000 Ca 0.68930 0.50000 0.72150 0.50000 0.02000 |
鐵桿木蟲 (著名寫手)
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data_global _chemical_name_mineral 'Montebrasite' loop_ _publ_author_name 'Groat L A' 'Chakoumakos B C' 'Brouwer D H' 'Hoffman C M' 'Fyfe C A' 'Morell H' 'Schultz A J' _journal_name_full 'American Mineralogist' _journal_volume 88 _journal_year 2003 _journal_page_first 195 _journal_page_last 210 _publ_section_title ; The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution: A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS, and REDOR NMR study Sample: from Dunton Gem Min, Oxford County, Maine at T = 15 K ; _database_code_amcsd 0002956 _chemical_formula_sum 'P Al O4.96 F.04 H.96 Li' _chemical_formula_sum '' _cell_length_a 6.7114 _cell_length_b 7.7048 _cell_length_c 7.0187 _cell_angle_alpha 91.320 _cell_angle_beta 117.949 _cell_angle_gamma 91.784 _cell_volume 320.159 _exptl_crystal_density_diffrn 3.029 _symmetry_space_group_name_H-M 'C -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv P 0.98360 0.34240 0.26720 1.00000 0.00320 Al1 0.00000 0.00000 0.00000 1.00000 0.00410 Al2 0.00000 0.00000 0.50000 1.00000 0.00270 O1 -0.31800 0.01460 -0.16110 1.00000 0.00450 O2 0.29790 0.05890 0.57250 1.00000 0.00440 O3 0.10210 -0.22390 -0.39040 1.00000 0.00450 O4 0.02560 0.23570 0.10410 1.00000 0.00480 O 0.04910 0.08940 -0.22550 0.96000 0.00420 F 0.04910 0.08940 -0.22550 0.04000 0.00420 H 0.20630 0.13370 0.84840 0.96000 0.01700 Li1 0.06700 -0.32300 0.32200 0.50000 0.00700 Li2 0.07000 -0.32000 0.30500 0.50000 0.00800 |
金蟲 (正式寫手)

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