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l975810292新蟲 (正式寫手)
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[求助]
求NaGdF4晶體六方相的CIF
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求大神給份NaGdF4晶體六方相的CIF,跪求,感謝 |
新蟲 (正式寫手)
至尊木蟲 (著名寫手)
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是這個嗎? #(C) 2020 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. data_424384-ICSD _database_code_ICSD 424384 _audit_creation_date 2013-02-01 _chemical_name_common 'Sodium gadolinium fluoride (1.5/1.5/6)' _chemical_formula_structural '(Na1.5 Gd1.5) F6' _chemical_formula_sum 'F6 Gd1.5 Na1.5' _chemical_name_structure_type Na(Na,Nd)NdF6 _exptl_crystal_density_diffrn 5.6 _diffrn_ambient_temperature 293. _citation_title ; Crystal structures and stability of Na Ln F4 (Ln = La, Ce, Pr, Nd, Sm, and Gd) studied with synchrotron single-crystal and powder diffraction ; loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Dalton Transactions' 2012 41 10258 10266 DTARAF loop_ _citation_author_citation_id _citation_author_name primary 'Grzechnik, A.' primary 'Friese, K.' _cell_length_a 6.040(1) _cell_length_b 6.040(1) _cell_length_c 3.6100(6) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 114.05 _cell_formula_units_Z 1 _space_group_name_H-M_alt 'P -6' _space_group_IT_number 174 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 '-x+y, -x, -z' 2 '-y, x-y, -z' 3 'x, y, -z' 4 '-x+y, -x, z' 5 '-y, x-y, z' 6 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Gd3+ 3 Na1+ 1 Gd3+ 3 F1- -1 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_U_iso_or_equiv _atom_site_occupancy Gd1 Gd3+ 1 a 0 0 0 0.01000(12) 1 Na1 Na1+ 2 h 0.333333 0.666667 0.581(3) 0.0195(19) 0.5 Na2 Na1+ 1 f 0.666667 0.333333 0.5 0.00470(15) 0.5 Gd2 Gd3+ 1 f 0.666667 0.333333 0.5 0.00470(15) 0.5 F1 F1- 3 j 0.6393(12) 0.0488(13) 0 0.029(2) 1 F2 F1- 3 k 0.7333(8) 0.7536(8) 0.5 0.0125(11) 1 loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Gd1 Gd3+ 0.00986(14) 0.00986(14) 0.0103(2) 0.00493(7) 0 0 Na1 Na1+ 0.019(2) 0.019(2) 0.020(4) 0.0096(10) 0 0 Na2 Na1+ 0.00463(18) 0.00463(18) 0.0048(3) 0.00231(9) 0 0 Gd2 Gd3+ 0.00463(18) 0.00463(18) 0.0048(3) 0.00231(9) 0 0 F1 F1- 0.0124(18) 0.016(2) 0.060(6) 0.0071(14) 0 0 F2 F1- 0.0150(15) 0.0090(12) 0.0118(13) 0.0048(12) 0 0 #End of TTdata_424384-ICSD |

至尊木蟲 (著名寫手)

新蟲 (正式寫手)
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