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西瓜豆豆新虫 (正式写手)
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[求助]
Al2Y4O9的cif已有1人参与
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麻烦哪位大神帮忙找一下Al2Y4O9的cif，比较着急，多谢多谢！！ 发自小木虫IOS客户端 |
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leiws
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木虫浪子
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【答案】应助回帖
感谢参与，应助指数 +1
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#(C) 2019 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. data_51076-ICSD _database_code_ICSD 51076 _audit_creation_date 2001-07-16 _chemical_name_systematic 'Tetrayttrium dialuminium oxide' _chemical_formula_structural 'Y4 Al2 O9' _chemical_formula_sum 'Al2 O9 Y4' _chemical_name_structure_type Lavenite-NaCa(Zr0.4Ti0.6)Mn(Si2O7)OF _exptl_crystal_density_diffrn 4.44 _cell_measurement_temperature 1298. _publ_section_title 'High-temperature neutron diffraction study of Y4 Al2 O9' loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of Solid State Chemistry' 1998 141 466 474 JSSCBI loop_ _publ_author_name 'Yamane, H.' 'Shimada, M.' 'Hunter, B.A.' _cell_length_a 7.4579(3) _cell_length_b 10.5310(4) _cell_length_c 11.1498(5) _cell_angle_alpha 90. _cell_angle_beta 108.806(3) _cell_angle_gamma 90. _cell_volume 828.95 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 _refine_ls_R_factor_all 0.0113 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, -y+1/2, z+1/2' 2 '-x, -y, -z' 3 '-x, y+1/2, -z+1/2' 4 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Y3+ 3 Al3+ 3 O2- -2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy _atom_site_attached_hydrogens Y1 Y3+ 4 e 0.5244(11) 0.1080(8) 0.7870(8) 2.5(2) 1. 0 Y2 Y3+ 4 e 0.0237(10) 0.0955(6) 0.8050(6) 1.25(14) 1. 0 Y3 Y3+ 4 e 0.3379(11) 0.1215(8) 0.4337(7) 2.0(2) 1. 0 Y4 Y3+ 4 e 0.8363(11) 0.1237(8) 0.4169(7) 1.9(2) 1. 0 Al1 Al3+ 4 e 0.217(2) 0.181(2) 0.1320(14) 1.7(2) 1. 0 Al2 Al3+ 4 e 0.639(2) 0.1800(14) 0.1098(14) 1.7(2) 1. 0 O1 O2- 4 e 0.790(2) 0.2314(11) 0.7489(10) 2.7(2) 1. 0 O2 O2- 4 e 0.2373(13) 0.2367(9) 0.7690(8) 1.4(2) 1. 0 O3 O2- 4 e 0.214(2) 0.0235 0.1607(11) 2.6(2) 1. 0 O4 O2- 4 e 0.0737(13) 0.2342(11) 0.9834(9) 3.1(2) 1. 0 O5 O2- 4 e 0.431(2) 0.2366(8) 0.1137(10) 2.9(2) 1. 0 O6 O2- 4 e 0.6303(13) 0.2304(9) 0.9570(8) 2.0(2) 1. 0 O7 O2- 4 e 0.698(2) 0.0281(13) 0.1528(12) 3.4(2) 1. 0 O8 O2- 4 e 0.083(2) -.0041(11) 0.3939(13) 2.8(2) 1. 0 O9 O2- 4 e 0.563(2) 0.0057(9) 0.3878(11) 1.5(2) 1. 0 #End of TTdata_51076-ICSD |
2楼2020-01-01 13:31:20