#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/80/1518091.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1518091 loop_ _publ_author_name 'Cordier, Gerhard' 'Schafer, Herbert' 'Schwidetzky, Christoph' _publ_section_title ; 0n Cs3Bi7Se12, a new layer selenidobismutate (III) ; _journal_name_full 'Revue de Chimie Minerale' _journal_page_first 676 _journal_page_last 683 _journal_volume 22 _journal_year 1985 _chemical_formula_sum 'Bi7 Cs3 Se12' _chemical_formula_weight 2809.11 _space_group_IT_number 8 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 8 _symmetry_space_group_name_Hall 'C -2y' _symmetry_space_group_name_H-M 'C 1 m 1' _cell_angle_alpha 90 _cell_angle_beta 107.9(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 27.733(13) _cell_length_b 4.177(4) _cell_length_c 13.286(7) _cell_volume 1465(2) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 60.459 _exptl_crystal_density_diffrn 6.368 _exptl_crystal_F_000 2308 _refine_ls_number_parameters 37 _refine_ls_number_reflns 927 _refine_ls_wR_factor_gt 0.091 _cod_data_source_file RCM-1985-22-676-683.cif _cod_data_source_block Cs3Bi7Se12 _cod_original_sg_symbol_H-M 'C m' _cod_database_code 1518091 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z 3 1/2+x,1/2+y,z 4 1/2+x,1/2-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Bi1 Bi Uiso 0.31960(10) 0.00000 0.4801(3) 1.000 0.0245(10) Bi2 Bi Uiso 0.68040(10) 0.00000 0.5199(3) 1.000 0.0245(10) Bi3 Bi Uiso 0.08800(10) 0.00000 0.2566(3) 1.000 0.0238(10) Bi4 Bi Uiso 0.91200(10) 0.00000 0.7434(3) 1.000 0.0238(10) Bi5 Bi Uiso 0.72250(10) 0.00000 0.2138(3) 1.000 0.0237(10) Bi6 Bi Uiso 0.27750(10) 0.00000 0.7862(3) 1.000 0.0237(10) Bi7 Bi Uiso 0.4975(4) 0.00000 0.0077(7) 1.000 0.0184(13) Se1 Se Uiso 0.7990(3) 0.00000 0.6228(7) 1.000 0.0197(19) Se2 Se Uiso 0.2010(3) 0.00000 0.3772(7) 1.000 0.0197(19) Se3 Se Uiso 0.0175(3) 0.00000 0.8583(7) 1.000 0.024(2) Se4 Se Uiso 0.9825(3) 0.00000 0.1417(7) 1.000 0.024(2) Se5 Se Uiso 0.8931(3) 0.50000 0.8808(7) 1.000 0.023(2) Se6 Se Uiso 0.1069(3) 0.50000 0.1192(7) 1.000 0.023(2) Se7 Se Uiso 0.9222(3) 0.50000 0.5921(7) 1.000 0.021(2) Se8 Se Uiso 0.0778(3) 0.50000 0.4079(7) 1.000 0.021(2) Se9 Se Uiso 0.7694(4) 0.00000 0.9182(8) 1.000 0.030(2) Se10 Se Uiso 0.2306(4) 0.00000 0.0818(8) 1.000 0.030(2) Se11 Se Uiso 0.8283(3) 0.00000 0.3324(7) 1.000 0.023(2) Se12 Se Uiso 0.1717(3) 0.00000 0.6676(7) 1.000 0.023(2) Cs1 Cs Uiso 0.3645(3) 0.00000 0.1271(6) 1.000 0.0458(19) Cs2 Cs Uiso 0.6355(3) 0.00000 0.8729(6) 1.000 0.0458(19) Cs3 Cs Uiso 0.0299(6) 0.00000 0.5833(12) 1.000 0.059(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Bi Bi -4.1077 10.2566 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cs Cs -0.3680 2.1192 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Se1 Bi1 Se2 84.1(3) 3_445 . yes Se2 Bi1 Se7 173.7(3) . 3_445 yes Se2 Bi1 Se11 90.0(3) . 3_445 yes Se1 Bi1 Se2 84.1(3) 3_455 . yes Se2 Bi1 Se11 90.0(3) . 3_455 yes Se1 Bi1 Se7 91.4(3) 3_445 3_445 yes Se1 Bi1 Se11 89.9(3) 3_445 3_445 yes Se1 Bi1 Se1 88.6(3) 3_445 3_455 yes Se1 Bi1 Se11 174.0(3) 3_445 3_455 yes Se7 Bi1 Se11 94.4(3) 3_445 3_445 yes Se1 Bi1 Se7 91.4(3) 3_455 3_445 yes Se7 Bi1 Se11 94.4(3) 3_445 3_455 yes Se1 Bi1 Se11 174.0(3) 3_455 3_445 yes Se11 Bi1 Se11 91.1(3) 3_445 3_455 yes Se1 Bi1 Se11 89.9(3) 3_455 3_455 yes Se1 Bi2 Se2 84.1(3) . 3_545 yes Se1 Bi2 Se8 173.7(3) . 3_545 yes Se1 Bi2 Se12 90.0(3) . 3_545 yes Se1 Bi2 Se2 84.1(3) . 3_555 yes Se1 Bi2 Se12 90.0(3) . 3_555 yes Se2 Bi2 Se8 91.4(3) 3_545 3_545 yes Se2 Bi2 Se12 89.9(3) 3_545 3_545 yes Se2 Bi2 Se2 88.6(3) 3_545 3_555 yes Se2 Bi2 Se12 174.0(3) 3_545 3_555 yes Se8 Bi2 Se12 94.4(3) 3_545 3_545 yes Se2 Bi2 Se8 91.4(3) 3_555 3_545 yes Se8 Bi2 Se12 94.4(3) 3_545 3_555 yes Se2 Bi2 Se12 174.0(3) 3_555 3_545 yes Se12 Bi2 Se12 91.1(3) 3_545 3_555 yes Se2 Bi2 Se12 89.9(3) 3_555 3_555 yes Se2 Bi3 Se6 88.6(3) . . yes Se2 Bi3 Se8 86.6(3) . . yes Se2 Bi3 Se4 179.4(3) . 1_455 yes Se2 Bi3 Se6 88.6(3) . 1_545 yes Se2 Bi3 Se8 86.6(3) . 1_545 yes Se6 Bi3 Se8 89.6(3) . . yes Se4 Bi3 Se6 91.0(3) 1_455 . yes Se6 Bi3 Se6 91.1(3) . 1_545 yes Se6 Bi3 Se8 175.1(3) . 1_545 yes Se4 Bi3 Se8 93.8(3) 1_455 . yes Se6 Bi3 Se8 175.1(3) 1_545 . yes Se8 Bi3 Se8 89.3(3) . 1_545 yes Se4 Bi3 Se6 91.0(3) 1_455 1_545 yes Se4 Bi3 Se8 93.8(3) 1_455 1_545 yes Se6 Bi3 Se8 89.6(3) 1_545 1_545 yes Se1 Bi4 Se5 88.6(3) . . yes Se1 Bi4 Se7 86.6(3) . . yes Se1 Bi4 Se5 88.6(3) . 1_545 yes Se1 Bi4 Se7 86.6(3) . 1_545 yes Se1 Bi4 Se3 179.4(3) . 1_655 yes Se5 Bi4 Se7 89.6(3) . . yes Se5 Bi4 Se5 91.1(3) . 1_545 yes Se5 Bi4 Se7 175.1(3) . 1_545 yes Se3 Bi4 Se5 91.0(3) 1_655 . yes Se5 Bi4 Se7 175.1(3) 1_545 . yes Se7 Bi4 Se7 89.3(3) . 1_545 yes Se3 Bi4 Se7 93.8(3) 1_655 . yes Se5 Bi4 Se7 89.6(3) 1_545 1_545 yes Se3 Bi4 Se5 91.0(3) 1_655 1_545 yes Se3 Bi4 Se7 93.8(3) 1_655 1_545 yes Se2 Bi5 Se11 90.0(3) 3_545 . yes Se6 Bi5 Se11 171.5(3) 3_545 . yes Se10 Bi5 Se11 94.5(3) 3_545 . yes Se2 Bi5 Se11 90.0(3) 3_555 . yes Se10 Bi5 Se11 94.5(3) 3_555 . yes Se2 Bi5 Se6 83.6(3) 3_545 3_545 yes Se2 Bi5 Se10 90.3(3) 3_545 3_545 yes Se2 Bi5 Se2 81.6(3) 3_545 3_555 yes Se2 Bi5 Se10 170.7(3) 3_545 3_555 yes Se6 Bi5 Se10 91.1(3) 3_545 3_545 yes Se2 Bi5 Se6 83.6(3) 3_555 3_545 yes Se6 Bi5 Se10 91.1(3) 3_545 3_555 yes Se2 Bi5 Se10 170.7(3) 3_555 3_545 yes Se10 Bi5 Se10 97.4(3) 3_545 3_555 yes Se2 Bi5 Se10 90.3(3) 3_555 3_555 yes Se1 Bi6 Se12 90.0(3) 3_445 . yes Se5 Bi6 Se12 171.5(3) 3_445 . yes Se9 Bi6 Se12 94.5(3) 3_445 . yes Se1 Bi6 Se12 90.0(3) 3_455 . yes Se9 Bi6 Se12 94.5(3) 3_455 . yes Se1 Bi6 Se5 83.6(3) 3_445 3_445 yes Se1 Bi6 Se9 90.3(3) 3_445 3_445 yes Se1 Bi6 Se1 81.6(3) 3_445 3_455 yes Se1 Bi6 Se9 170.7(3) 3_445 3_455 yes Se5 Bi6 Se9 91.1(3) 3_445 3_445 yes Se1 Bi6 Se5 83.6(3) 3_455 3_445 yes Se5 Bi6 Se9 91.1(3) 3_445 3_455 yes Se1 Bi6 Se9 170.7(3) 3_455 3_445 yes Se9 Bi6 Se9 97.4(3) 3_445 3_455 yes Se1 Bi6 Se9 90.3(3) 3_455 3_455 yes Se4 Bi7 Se5 93.0(4) 3_445 3_444 yes Se4 Bi7 Se5 93.0(4) 3_455 3_444 yes Se3 Bi7 Se5 88.3(4) 3_544 3_444 yes Se5 Bi7 Se6 174.7(5) 3_444 3_545 yes Se3 Bi7 Se5 88.3(4) 3_554 3_444 yes Se4 Bi7 Se4 94.0(4) 3_445 3_455 yes Se3 Bi7 Se4 89.7(3) 3_544 3_445 yes Se4 Bi7 Se6 90.7(4) 3_445 3_545 yes Se3 Bi7 Se4 176.0(4) 3_554 3_445 yes Se3 Bi7 Se4 176.0(4) 3_544 3_455 yes Se4 Bi7 Se6 90.7(4) 3_455 3_545 yes Se3 Bi7 Se4 89.7(3) 3_554 3_455 yes Se3 Bi7 Se6 87.8(4) 3_544 3_545 yes Se3 Bi7 Se3 86.5(4) 3_544 3_554 yes Se3 Bi7 Se6 87.8(4) 3_554 3_545 yes Bi2 Se1 Bi4 174.4(4) . . yes Bi1 Se1 Bi2 95.9(3) 3_545 . yes Bi2 Se1 Bi6 84.7(3) . 3_545 yes Bi1 Se1 Bi2 95.9(3) 3_555 . yes Bi2 Se1 Bi6 84.7(3) . 3_555 yes Bi1 Se1 Bi4 88.1(3) 3_545 . yes Bi4 Se1 Bi6 91.1(3) . 3_545 yes Bi1 Se1 Bi4 88.1(3) 3_555 . yes Bi4 Se1 Bi6 91.1(3) . 3_555 yes Bi1 Se1 Bi6 94.9(2) 3_545 3_545 yes Bi1 Se1 Bi1 88.6(3) 3_545 3_555 yes Bi1 Se1 Bi6 176.4(3) 3_545 3_555 yes Bi1 Se1 Bi6 176.4(3) 3_555 3_545 yes Bi6 Se1 Bi6 81.6(3) 3_545 3_555 yes Bi1 Se1 Bi6 94.9(2) 3_555 3_555 yes Bi1 Se2 Bi3 174.4(4) . . yes Bi1 Se2 Bi2 95.9(3) . 3_445 yes Bi1 Se2 Bi5 84.7(3) . 3_445 yes Bi1 Se2 Bi2 95.9(3) . 3_455 yes Bi1 Se2 Bi5 84.7(3) . 3_455 yes Bi2 Se2 Bi3 88.1(3) 3_445 . yes Bi3 Se2 Bi5 91.1(3) . 3_445 yes Bi2 Se2 Bi3 88.1(3) 3_455 . yes Bi3 Se2 Bi5 91.1(3) . 3_455 yes Bi2 Se2 Bi5 94.9(2) 3_445 3_445 yes Bi2 Se2 Bi2 88.6(3) 3_445 3_455 yes Bi2 Se2 Bi5 176.4(3) 3_445 3_455 yes Bi2 Se2 Bi5 176.4(3) 3_455 3_445 yes Bi5 Se2 Bi5 81.6(3) 3_445 3_455 yes Bi2 Se2 Bi5 94.9(2) 3_455 3_455 yes Bi4 Se3 Bi7 89.2(4) 1_455 3_446 yes Bi4 Se3 Bi7 89.2(4) 1_455 3_456 yes Bi7 Se3 Bi7 86.5(4) 3_446 3_456 yes Bi3 Se4 Bi7 90.7(4) 1_655 3_545 yes Bi3 Se4 Bi7 90.7(4) 1_655 3_555 yes Bi7 Se4 Bi7 94.0(4) 3_545 3_555 yes Bi4 Se5 Bi4 91.1(3) . 1_565 yes Bi4 Se5 Bi6 96.3(3) . 3_555 yes Bi4 Se5 Bi7 91.4(3) . 3_556 yes Bi4 Se5 Bi6 96.3(3) 1_565 3_555 yes Bi4 Se5 Bi7 91.4(3) 1_565 3_556 yes Bi6 Se5 Bi7 169.0(4) 3_555 3_556 yes Bi3 Se6 Bi3 91.1(3) . 1_565 yes Bi3 Se6 Bi5 96.3(3) . 3_455 yes Bi3 Se6 Bi7 87.7(3) . 3_455 yes Bi3 Se6 Bi5 96.3(3) 1_565 3_455 yes Bi3 Se6 Bi7 87.7(3) 1_565 3_455 yes Bi5 Se6 Bi7 174.3(4) 3_455 3_455 yes Bi4 Se7 Bi4 89.3(3) . 1_565 yes Bi1 Se7 Bi4 93.9(3) 3_555 . yes Bi1 Se7 Bi4 93.9(3) 3_555 1_565 yes Bi3 Se8 Bi3 89.3(3) . 1_565 yes Bi2 Se8 Bi3 93.9(3) 3_455 . yes Bi2 Se8 Bi3 93.9(3) 3_455 1_565 yes Bi6 Se9 Bi6 97.4(4) 3_545 3_555 yes Bi5 Se10 Bi5 97.4(4) 3_445 3_455 yes Bi1 Se11 Bi5 95.0(3) 3_545 . yes Bi1 Se11 Bi5 95.0(3) 3_555 . yes Bi1 Se11 Bi1 91.1(3) 3_545 3_555 yes Bi2 Se12 Bi6 95.0(3) 3_445 . yes Bi2 Se12 Bi6 95.0(3) 3_455 . yes Bi2 Se12 Bi2 91.1(3) 3_445 3_455 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Bi1 Se2 3.150(10) . yes Bi1 Se1 2.991(7) 3_445 yes Bi1 Se7 2.776(10) 3_445 yes Bi1 Se11 2.926(7) 3_445 yes Bi1 Se1 2.991(7) 3_455 yes Bi1 Se11 2.926(7) 3_455 yes Bi2 Se1 3.150(10) . yes Bi2 Se2 2.991(7) 3_545 yes Bi2 Se8 2.776(10) 3_545 yes Bi2 Se12 2.926(7) 3_545 yes Bi2 Se2 2.991(7) 3_555 yes Bi2 Se12 2.926(7) 3_555 yes Bi3 Se2 3.050(10) . yes Bi3 Se6 2.925(7) . yes Bi3 Se8 2.972(7) . yes Bi3 Se4 2.854(10) 1_455 yes Bi3 Se6 2.925(7) 1_545 yes Bi3 Se8 2.972(7) 1_545 yes Bi4 Se1 3.050(10) . yes Bi4 Se5 2.925(7) . yes Bi4 Se7 2.972(7) . yes Bi4 Se5 2.925(7) 1_545 yes Bi4 Se7 2.972(7) 1_545 yes Bi4 Se3 2.854(10) 1_655 yes Bi5 Se11 2.872(10) . yes Bi5 Se2 3.198(8) 3_545 yes Bi5 Se6 3.063(10) 3_545 yes Bi5 Se10 2.780(8) 3_545 yes Bi5 Se2 3.198(8) 3_555 yes Bi5 Se10 2.780(8) 3_555 yes Bi6 Se12 2.872(10) . yes Bi6 Se1 3.198(8) 3_445 yes Bi6 Se5 3.063(10) 3_445 yes Bi6 Se9 2.780(8) 3_445 yes Bi6 Se1 3.198(8) 3_455 yes Bi6 Se9 2.780(8) 3_455 yes Bi7 Se5 2.868(14) 3_444 yes Bi7 Se4 2.857(9) 3_445 yes Bi7 Se4 2.857(9) 3_455 yes Bi7 Se3 3.047(10) 3_544 yes Bi7 Se6 2.939(14) 3_545 yes Bi7 Se3 3.047(10) 3_554 yes