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[求助]
求一個空間群為P21的Zn(IO3)2的cif文件 已有1人參與
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求一個空間群為P21的Zn(IO3)2的cif文件,請各位大神幫忙 |
至尊木蟲 (職業(yè)作家)
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這種cif文件可以去materials project上面查找,祝好! |
鐵桿木蟲 (職業(yè)作家)
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data_415821-ICSD #?2011 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States. All rights reserved. _database_code_ICSD 415821 _audit_creation_date 2007/04/01 _chemical_name_systematic 'Dizinc Tetraiodate' _chemical_formula_structural 'Zn2 (I O3)4' _chemical_formula_sum 'I4 O12 Zn2' _publ_section_title ; Crystal structure of M(IO3)2 metal iodates, twinned by pseudo- merohedry, with MII: MgII, MnII, CoII, NiII and ZnII ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_journal_issue _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Zeitschrift fuer Kristallographie (149,1979-)' 2006 221 9 635 642 ZEKRDZ _publ_author_name ; Phanon, D.;Bentria, B.;Jeanneau, E.;Benbertal, D.;Mosset, A.;Gautier Luneau, I. ; _cell_length_a 10.9310(4) _cell_length_b 5.1260(2) _cell_length_c 10.9290(6) _cell_angle_alpha 90 _cell_angle_beta 119.949(2) _cell_angle_gamma 90 _cell_volume 530.6 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_Int_Tables_number 4 _refine_ls_R_factor_all 0.0609 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-x, y+1/2, -z' 2 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number I5+ 5 O2- -2 Zn2+ 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_occupancy _atom_site_attached_hydrogens _atom_site_U_iso_or_equiv Zn1 Zn2+ 2 a 0.5050(6) 0.2792(11) 0.2606(6) 1 0 0.0155(12) Zn2 Zn2+ 2 a -0.0062(7) 0.7788(9) 0.2383(7) 1 0 0.0145(10) I1 I5+ 2 a 0.1832(4) 0.6951(6) 0.0818(3) 1 0 0.0118(5) I2 I5+ 2 a 0.3154(4) 0.1957(5) 0.4143(4) 1 0 0.0134(5) I3 I5+ 2 a 0.8460(3) 0.2101(6) 0.4130(3) 1 0 0.0110(5) I4 I5+ 2 a 0.6525(4) 0.7091(5) 0.0838(4) 1 0 0.0129(6) O1 O2- 2 a 0.319(2) 0.508(4) 0.220(2) 1 0 0.016(5) O2 O2- 2 a 0.158(2) 0.485(3) -0.059(2) 1 0 0.017(5) O3 O2- 2 a 0.038(2) 0.578(3) 0.0989(18) 1 0 0.014(4) O4 O2- 2 a 0.453(2) 0.057(4) 0.385(2) 1 0 0.014(5) O5 O2- 2 a 0.167(2) 0.031(4) 0.272(2) 1 0 0.013(4) O6 O2- 2 a 0.342(2) 0.013(4) 0.572(2) 1 0 0.011(5) O7 O2- 2 a 0.688(2) 0.052(4) 0.315(2) 1 0 0.021(5) O8 O2- 2 a 0.891(2) 0.044(4) 0.578(2) 1 0 0.017(5) O9 O2- 2 a 0.9667(18) 0.016(3) 0.3807(18) 1 0 0.009(3) O10 O2- 2 a 0.548(2) 0.472(3) 0.124(2) 1 0 0.028(5) O11 O2- 2 a 0.824(2) 0.547(3) 0.205(2) 1 0 0.007(4) O12 O2- 2 a 0.616(2) 0.570(3) -0.0854(17) 1 0 0.011(3) 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 Zn1 Zn2+ 0.010(3) 0.025(3) 0.011(2) 0.002(2) 0.005(2) -0.002(2) Zn2 Zn2+ 0.014(3) 0.014(2) 0.015(2) 0.000(2) 0.0070(19) -0.001(2) I1 I5+ 0.0102(13) 0.0116(10) 0.0112(11) 0.0005(12) 0.0036(10) -0.0009(13) I2 I5+ 0.0161(13) 0.0103(9) 0.0176(11) 0.0011(12) 0.0114(11) -0.0014(13) I3 I5+ 0.0102(14) 0.0116(10) 0.0066(10) -0.0022(12) 0.0006(10) -0.0003(11) I4 I5+ 0.0140(16) 0.0103(10) 0.0181(12) -0.0023(12) 0.0108(12) -0.0004(13) #End of data_415821-ICSD |
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