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[求助]
升华硫
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| 有谁知道S8的晶胞参数啊？去哪里可以查到？ |
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有两种参数，见下： data_870-ICSD _database_code_ICSD 870 _audit_creation_date 1980/01/01 _audit_update_record 2009/02/01 _chemical_name_systematic 'Sulfur (8) - Gamma' _chemical_formula_structural S8 _chemical_formula_sum S8 _chemical_name_mineral Rosickyite _publ_section_title ; Crystal structure of monoclinic sulfur ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Inorganic Chemistry' 1976 15 1999 2001 INOCAJ _publ_author_name ; Templeton, L.K.;Templeton, D.H.;Zalkin, A. ; _cell_length_a 10.926(2) _cell_length_b 10.855(2) _cell_length_c 10.790(3) _cell_angle_alpha 90. _cell_angle_beta 95.92(2) _cell_angle_gamma 90. _cell_volume 1272.89 _cell_formula_units_Z 6 _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 _refine_ls_R_factor_all .03 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, -y+.5, z+.5' 2 '-x, -y, -z' 3 '-x, y+.5, -z+.5' 4 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number S0+ 0 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 S1 S0+ 4 e 0.2333(1) 0.5251(1) 0.0299(1) 1. 0 S2 S0+ 4 e 0.1538(1) 0.3555(2) 0.0070(1) 1. 0 S3 S0+ 4 e 0.2572(1) 0.2523(1) -.1022(1) 1. 0 S4 S0+ 4 e 0.3720(1) 0.1439(1) 0.0134(1) 1. 0 S5 S0+ 4 e 0.5398(1) 0.2283(1) 0.0381(1) 1. 0 S6 S0+ 4 e 0.5531(1) 0.3154(1) 0.2075(1) 1. 0 S7 S0+ 4 e 0.5133(1) 0.4979(1) 0.1780(1) 1. 0 S8 S0+ 4 e 0.3317(1) 0.5246(1) 0.2023(1) 1. 0 S9 S0+ 4 e 0.1783(3) -.1083(4) 0.0823(4) 0.5 0 S10 S0+ 4 e 0.0505(4) -.0710(4) 0.2039(3) 0.5 0 S11 S0+ 4 e 0.0074(4) 0.1125(4) 0.1880(3) 0.5 0 S12 S0+ 4 e -.1553(3) 0.1273(4) 0.0790(3) 0.5 0 S13 S0+ 4 e -.1199(3) 0.1709(3) -.0981(3) 0.5 0 S14 S0+ 4 e -.1266(3) 0.0105(4) -.1966(3) 0.5 0 S15 S0+ 4 e 0.0510(4) -.0466(5) -.2030(4) 0.5 0 S16 S0+ 4 e 0.0899(4) -.1822(4) -.0743(4) 0.5 0 loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_B_11 _atom_site_aniso_B_22 _atom_site_aniso_B_33 _atom_site_aniso_B_12 _atom_site_aniso_B_13 _atom_site_aniso_B_23 S1 S0+ 4.70(7) 3.85(7) 4.89(7) 0.57(6) 0.17(6) 0.63(6) S2 S0+ 3.44(6) 5.88(8) 6.05(8) 0 -.31(6) 0.62(7) S3 S0+ 5.89(8) 4.61(7) 4.06(7) -.69(6) -1.79(6) -.32(7) S4 S0+ 6.08(8) 2.90(6) 5.02(7) -.82(6) -1.16(6) 0.08(6) S5 S0+ 4.25(7) 3.87(6) 3.46(6) 0.43(5) 0.20(5) -.23(5) S6 S0+ 4.65(7) 4.08(6) 2.89(5) -.06(6) -.79(6) 0.24(5) S7 S0+ 4.52(7) 3.40(6) 4.19(6) -.94(5) 0.02(5) -.62(5) S8 S0+ 5.35(8) 4.48(7) 3.79(6) 0.05(6) 0.92(5) -1.11(6) S9 S0+ 3.6(2) 5.6(2) 8.9(3) 0.3(1) -1.5(2) 0.7(2) S10 S0+ 7.6(2) 6.7(2) 5.4(2) -.6(2) -1.3(2) 2.8(2) S11 S0+ 8.1(3) 5.8(2) 3.8(2) -.2(2) -1.8(2) -.8(1) S12 S0+ 4.6(2) 6.3(2) 4.6(2) 0.7(2) 1.2(1) -.1(2) S13 S0+ 5.1(2) 4.5(2) 4.3(1) 0.4(1) -.3(1) 1.2(1) S14 S0+ 4.9(2) 7.8(2) 4.1(1) 0.2(2) 0 -1.5(2) S15 S0+ 5.5(2) 8.1(3) 5.7(2) 0.0(2) 2.1(2) -1.3(2) S16 S0+ 4.7(2) 4.2(2) 9.5(3) 0.2(1) 0.3(2) 0 #End of data_870-ICSD data_27840-ICSD _database_code_ICSD 27840 _audit_creation_date 1980/01/01 _audit_update_record 2006/04/01 _chemical_name_systematic 'Sulfur - Alpha' _chemical_formula_structural S8 _chemical_formula_sum S8 _chemical_name_mineral Sulphur _publ_section_title 'The structure of rhombic sulphur' loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of Chemical Physics' 1935 3 6 8 JCPSA6 _publ_author_name 'Warren, B.E.;Burwell, J.T.' _cell_length_a 10.48 _cell_length_b 12.92 _cell_length_c 24.54999 _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 3324.11 _cell_formula_units_Z 16 _symmetry_space_group_name_H-M 'F d d d S' _symmetry_Int_Tables_number 70 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x+.25, y+.25, -z+.25' 2 '-x+.25, y+.25, z+.25' 3 '-x, -y, z' 4 'x, -y, -z' 5 'x+.25, -y+.25, z+.25' 6 '-x+.25, -y+.25, -z+.25' 7 '-x, y, -z' 8 'x, y, z' 9 'x+.25, y+.75, -z+.75' 10 'x+.75, y+.25, -z+.75' 11 'x+.75, y+.75, -z+.25' 12 '-x+.25, y+.75, z+.75' 13 '-x+.75, y+.25, z+.75' 14 '-x+.75, y+.75, z+.25' 15 '-x, -y+.5, z+.5' 16 '-x+.5, -y, z+.5' 17 '-x+.5, -y+.5, z' 18 'x, -y+.5, -z+.5' 19 'x+.5, -y, -z+.5' 20 'x+.5, -y+.5, -z' 21 'x+.25, -y+.75, z+.75' 22 'x+.75, -y+.25, z+.75' 23 'x+.75, -y+.75, z+.25' 24 '-x+.25, -y+.75, -z+.75' 25 '-x+.75, -y+.25, -z+.75' 26 '-x+.75, -y+.75, -z+.25' 27 '-x, y+.5, -z+.5' 28 '-x+.5, y, -z+.5' 29 '-x+.5, y+.5, -z' 30 'x, y+.5, z+.5' 31 'x+.5, y, z+.5' 32 'x+.5, y+.5, z' loop_ _atom_type_symbol _atom_type_oxidation_number S0+ 0 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 S1 S0+ 32 h -.017 0.083 0.072 1. 0 S2 S0+ 32 h -.094 0.161 0.2 1. 0 S3 S0+ 32 h -.167 0.105 0.125 1. 0 S4 S0+ 32 h -.094 0.028 0.25 1. 0 #End of data_27840-ICSD |
2楼2012-04-17 14:43:59