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[交流]
【求助】Ca3CoFeO6的CIF文件和PDF卡片
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請問哪位有2008年以后版本的ICSD(findit)和ICDD數(shù)據(jù)庫,幫忙查一下化合物Ca3CoFeO6的CIF文件和PDF卡片, triclinic結(jié)構(gòu),空間群 P-1 謝謝。 |
» 搶金幣啦!回帖就可以得到:
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data_157588-ICSD _database_code_ICSD 157588 _audit_creation_date 2008-02-01 _chemical_name_systematic 'Calcium cobalt(III) iron(III) oxide (3/1.6/0.4/6)' _chemical_formula_structural 'Ca3 ((Co1.6 Fe0.4) O6)' _chemical_formula_sum 'Ca3 Co1.6 Fe0.4 O6' _publ_section_title 'Ca3 Co1.6 Fe0.4 O6' loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Physical Review, Serie 3. B - Condensed ' 2006 74 174419-1 174419-11 PRBMDO loop_ _publ_author_name Jain, A.;Singh, S.;Yusuf, S.M. _cell_length_a 9.0830(5) _cell_length_b 9.0830(5) _cell_length_c 10.3805(7) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 741.6606 _cell_formula_units_Z 6.000 _symmetry_space_group_name_H-M 'R -3 c' _symmetry_Int_Tables_number 167 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x-y, -y, -z+1/2' 2 '-x, -x+y, -z+1/2' 3 'y, x, -z+1/2' 4 'x-y, x, -z' 5 'y, -x+y, -z' 6 '-x, -y, -z' 7 '-x+y, y, z+1/2' 8 'x, x-y, z+1/2' 9 '-y, -x, z+1/2' 10 '-x+y, -x, z' 11 '-y, x-y, z' 12 'x, y, z' 13 'x-y+2/3, -y+1/3, -z+5/6' 14 '-x+2/3, -x+y+1/3, -z+5/6' 15 'y+2/3, x+1/3, -z+5/6' 16 'x-y+2/3, x+1/3, -z+1/3' 17 'y+2/3, -x+y+1/3, -z+1/3' 18 '-x+2/3, -y+1/3, -z+1/3' 19 '-x+y+2/3, y+1/3, z+5/6' 20 'x+2/3, x-y+1/3, z+5/6' 21 '-y+2/3, -x+1/3, z+5/6' 22 '-x+y+2/3, -x+1/3, z+1/3' 23 '-y+2/3, x-y+1/3, z+1/3' 24 'x+2/3, y+1/3, z+1/3' 25 'x-y+1/3, -y+2/3, -z+1/6' 26 '-x+1/3, -x+y+2/3, -z+1/6' 27 'y+1/3, x+2/3, -z+1/6' 28 'x-y+1/3, x+2/3, -z+2/3' 29 'y+1/3, -x+y+2/3, -z+2/3' 30 '-x+1/3, -y+2/3, -z+2/3' 31 '-x+y+1/3, y+2/3, z+1/6' 32 'x+1/3, x-y+2/3, z+1/6' 33 '-y+1/3, -x+2/3, z+1/6' 34 '-x+y+1/3, -x+2/3, z+2/3' 35 '-y+1/3, x-y+2/3, z+2/3' 36 'x+1/3, y+2/3, z+2/3' loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2. Co3+ 3. Fe3+ 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 Ca1 Ca2+ 18 e 0.3692(2) 0. 0.250 0.55(4) 1. Co1 Co3+ 6 b 0. 0. 0. 0.39(9) 1. Co2 Co3+ 6 a 0. 0. 0.250 0.54(7) 0.6 Fe1 Fe3+ 6 a 0. 0. 0.250 0.49(7) 0.4 O1 O2- 36 f 0.1759(3) 0.0235(3) 0.1139(2) 0.85(4) 1. #End of data_157588-ICSD |
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