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泊懷新蟲 (小有名氣)
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[求助]
PbNb2O6的cif文件! 已有1人參與
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各位大神,求助一份PbNb2O6的CIF文件,PDF卡片號(hào):#74-2221,萬分感謝! @jackdeng @lich666 發(fā)自小木蟲Android客戶端 |
至尊木蟲 (著名寫手)

新蟲 (小有名氣)
至尊木蟲 (著名寫手)
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#(C) 2019 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. data_185537-ICSD _database_code_ICSD 185537 _audit_creation_date 2013-02-01 _chemical_name_systematic 'Lead diniobate' _chemical_formula_structural 'Pb (Nb2 O6)' _chemical_formula_sum 'Nb2 O6 Pb1' _exptl_crystal_density_diffrn 6.67 _publ_section_title ; Structural characterization of orthorhombic and rhombohedral lead meta-niobate samples ; loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Integrated Ferroelectrics' 2010 120 102 113 IFEREU loop_ _publ_author_name 'Chakraborty, K.R.' 'Sahu, K.R.' 'De, A.' 'De, U.' _cell_length_a 10.473(2) _cell_length_b 10.473(2) _cell_length_c 11.534(2) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 1095.6 _cell_formula_units_Z 9 _symmetry_space_group_name_H-M 'R 3 m H' _symmetry_Int_Tables_number 160 _refine_ls_R_factor_all 0.146 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-x+y, y, z' 2 'x, x-y, z' 3 '-y, -x, z' 4 '-x+y, -x, z' 5 '-y, x-y, z' 6 'x, y, z' 7 '-x+y+2/3, y+1/3, z+1/3' 8 'x+2/3, x-y+1/3, z+1/3' 9 '-y+2/3, -x+1/3, z+1/3' 10 '-x+y+2/3, -x+1/3, z+1/3' 11 '-y+2/3, x-y+1/3, z+1/3' 12 'x+2/3, y+1/3, z+1/3' 13 '-x+y+1/3, y+2/3, z+2/3' 14 'x+1/3, x-y+2/3, z+2/3' 15 '-y+1/3, -x+2/3, z+2/3' 16 '-x+y+1/3, -x+2/3, z+2/3' 17 '-y+1/3, x-y+2/3, z+2/3' 18 'x+1/3, y+2/3, z+2/3' loop_ _atom_type_symbol _atom_type_oxidation_number Pb2+ 2 Nb5+ 5 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 Pb1 Pb2+ 3 a 0 0 -0.02(2) 0.5(4) 1. 0 Pb2 Pb2+ 3 a 0 0 0.32(1) 1.6(5) 1. 0 Pb3 Pb2+ 3 a 0 0 0.65(4) 0.9(4) 1. 0 Nb1 Nb5+ 18 c 0.35(3) 0.35(8) 0.16(6) 1.4(5) 1. 0 O1 O2- 18 c 0.37(3) 0.32(5) 0.019(5) 0.5 1. 0 O2 O2- 9 b 0.56(6) 0.44(8) 0.19(4) 0.5 1. 0 O3 O2- 9 b 0.84(8) 0.16(8) 0.19(8) 0.5 1. 0 O4 O2- 18 c 0.43(4) 0.17(4) 0.52(8) 0.5 0.5 0 O5 O2- 9 b 0.15(4) 0.85(4) 0.16(6) 0.5 1. 0 #End of TTdata_185537-ICSD |

新蟲 (小有名氣)
送紅花一朵 |
大佬,你復(fù)制過來的這些,好像不太能用,你能發(fā)給我一份文件嗎,郵箱:2420601903@qq.com,或者把文件發(fā)到小木蟲上,也行,蟲友們都可以利用, 真是麻煩你了, 發(fā)自小木蟲Android客戶端 |
至尊木蟲 (著名寫手)

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