#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/80/1518053.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_1518053 loop_ _publ_author_name 'Cordier, Gerhard' 'Ochmann, Harald' 'Schafer, Herbert' _publ_section_title ; Na2Al2Sb3 und K2Al2Sb3, zwei neue zintlphasen mit Schichtanionen ; _journal_name_full 'Revue de Chimie Minerale' _journal_page_first 282 _journal_page_last 291 _journal_volume 21 _journal_year 1984 _chemical_formula_sum 'Al2 K2 Sb3' _chemical_formula_weight 497.44 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 90.6(1) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 14.720(3) _cell_length_b 7.230(2) _cell_length_c 16.640(4) _cell_volume 1770.8(7) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 10.128 _exptl_crystal_density_diffrn 3.73 _refine_ls_number_parameters 107 _refine_ls_number_reflns 5156 _refine_ls_wR_factor_gt 0.074 _cod_data_source_file RCM-1984-21-282-291-2.cif _cod_data_source_block K2Al2Sb3 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1518053 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sb1 0.0126(4) 0.0147(4) 0.0141(4) -0.0008(3) 0.0008(3) 0.0004(3) Sb2 0.0125(4) 0.0148(4) 0.0128(4) 0.0000(3) 0.0002(3) 0.0007(3) Sb3 0.0123(4) 0.0142(4) 0.0162(4) -0.0006(3) -0.0009(3) -0.0002(3) Sb4 0.0148(4) 0.0183(4) 0.0136(4) -0.0010(3) 0.0002(3) -0.0013(3) Sb5 0.0110(4) 0.0161(4) 0.0153(4) -0.0007(3) -0.0010(3) -0.0009(3) Sb6 0.0134(4) 0.0194(4) 0.0140(4) 0.0023(3) -0.0013(3) -0.0008(3) K1 0.0282(17) 0.038(2) 0.0175(14) 0.0022(14) 0.0027(12) -0.0039(15) K2 0.0254(16) 0.037(2) 0.0211(15) -0.0016(14) 0.0016(12) 0.0028(15) K3 0.0210(15) 0.036(2) 0.0278(17) -0.0011(15) -0.0014(13) -0.0056(14) K4 0.0192(16) 0.048(2) 0.047(2) 0.000(2) -0.0038(15) 0.0056(16) 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 Sb1 Sb Uani 0.02850(10) 0.03560(10) 0.17610(10) 1.000 0.0138(2) Sb2 Sb Uani 0.16480(10) 0.55020(10) 0.09900(10) 1.000 0.0134(2) Sb3 Sb Uani 0.32920(10) 0.05590(10) 0.11210(10) 1.000 0.0142(2) Sb4 Sb Uani 0.25310(10) 0.17470(10) 0.82450(10) 1.000 0.0156(2) Sb5 Sb Uani 0.47570(10) 0.54100(10) 0.16750(10) 1.000 0.0141(2) Sb6 Sb Uani 0.24760(10) 0.77700(10) 0.82180(10) 1.000 0.0156(2) Al1 Al Uiso 0.3137(3) 0.7173(6) 0.1725(3) 1.000 0.0157(8) Al2 Al Uiso 0.9058(3) 0.2097(6) 0.2694(2) 1.000 0.0133(7) Al3 Al Uiso 0.1839(3) 0.2348(6) 0.1787(2) 1.000 0.0141(7) Al4 Al Uiso 0.4054(3) 0.2352(6) 0.2382(3) 1.000 0.0156(8) K1 K Uani 0.8595(3) 0.0278(6) 0.0087(2) 1.000 0.0279(10) K2 K Uani 0.3505(3) 0.4525(6) 0.9810(2) 1.000 0.0278(10) K3 K Uani 0.0749(2) 0.4668(6) 0.8925(2) 1.000 0.0283(10) K4 K Uani 0.5584(3) 0.0514(7) 0.0998(3) 1.000 0.0381(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.0645 0.0514 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 ' 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 Al2 Sb1 Al3 108.24(16) 1_455 . yes Al2 Sb1 Al3 99.18(17) 2_645 . yes Al2 Sb1 Al2 116.89(16) 1_455 2_645 yes Al1 Sb2 Al3 94.29(17) . . yes Al1 Sb2 Al2 76.41(17) . 2_655 yes Al2 Sb2 Al3 90.08(16) 2_655 . yes Al3 Sb3 Al4 77.23(16) . . yes Al1 Sb3 Al3 102.19(17) 1_545 . yes Al1 Sb3 Al4 100.66(18) 1_545 . yes Sb6 Sb4 Al3 102.58(15) 1_545 4_555 yes Sb6 Sb4 Al4 104.55(14) 1_545 4_555 yes Al3 Sb4 Al4 77.04(17) 4_555 4_555 yes Al1 Sb5 Al4 91.74(17) . . yes Al1 Sb5 Al4 107.47(17) . 2_655 yes Al4 Sb5 Al4 114.53(18) . 2_655 yes Sb4 Sb6 Al2 89.80(14) 1_565 3_666 yes Sb4 Sb6 Al1 89.35(14) 1_565 4_565 yes Al1 Sb6 Al2 77.79(17) 4_565 3_666 yes Sb2 Al1 Sb5 118.26(19) . . yes Sb2 Al1 Sb3 107.75(19) . 1_565 yes Sb2 Al1 Sb6 97.04(18) . 4_564 yes Sb3 Al1 Sb5 110.07(19) 1_565 . yes Sb5 Al1 Sb6 111.4(2) . 4_564 yes Sb3 Al1 Sb6 111.73(19) 1_565 4_564 yes Sb1 Al2 Sb2 122.22(19) 1_655 2_645 yes Sb1 Al2 Sb1 111.10(19) 1_655 2_655 yes Sb1 Al2 Sb6 104.64(16) 1_655 3_666 yes Sb1 Al2 Sb2 103.91(16) 2_655 2_645 yes Sb2 Al2 Sb6 98.29(18) 2_645 3_666 yes Sb1 Al2 Sb6 116.79(19) 2_655 3_666 yes Sb1 Al3 Sb2 111.40(18) . . yes Sb1 Al3 Sb3 113.93(18) . . yes Sb1 Al3 Sb4 117.03(17) . 4_554 yes Sb2 Al3 Sb3 106.41(17) . . yes Sb2 Al3 Sb4 106.13(18) . 4_554 yes Sb3 Al3 Sb4 100.88(18) . 4_554 yes Sb3 Al4 Sb5 102.2(2) . . yes Sb3 Al4 Sb5 117.31(19) . 2_645 yes Sb3 Al4 Sb4 100.66(18) . 4_554 yes Sb5 Al4 Sb5 115.05(19) . 2_645 yes Sb4 Al4 Sb5 110.46(18) 4_554 . yes Sb4 Al4 Sb5 110.1(2) 4_554 2_645 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 Sb1 Al3 2.703(5) . yes Sb1 Al2 2.705(4) 1_455 yes Sb1 Al2 2.700(4) 2_645 yes Sb2 Al1 2.776(5) . yes Sb2 Al3 2.651(4) . yes Sb2 Al2 2.693(4) 2_655 yes Sb3 Al3 2.743(5) . yes Sb3 Al4 2.700(5) . yes Sb3 Al1 2.657(5) 1_545 yes Sb4 Sb6 2.8769(13) 1_545 yes Sb4 Al3 2.702(4) 4_555 yes Sb4 Al4 2.753(5) 4_555 yes Sb5 Al1 2.706(5) . yes Sb5 Al4 2.715(5) . yes Sb5 Al4 2.728(5) 2_655 yes Sb6 Al2 2.709(4) 3_666 yes Sb6 Al1 2.678(5) 4_565 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Al2 Sb1 Al3 Sb3 169.12(16) 1_455 . . no Al2 Sb1 Al3 Sb3 46.73(19) 2_645 . . no Al2 Sb1 Al3 Sb4 51.9(2) 1_455 . 4_554 no Al2 Sb1 Al3 Sb4 -70.5(2) 2_645 . 4_554 no Al2 Sb1 Al3 Sb2 -70.49(19) 1_455 . . no Al2 Sb1 Al3 Sb2 167.12(17) 2_645 . . no Al3 Sb2 Al1 Sb6 -64.74(17) . . 4_564 no Al3 Sb2 Al1 Sb5 54.2(2) . . . no Al2 Sb2 Al1 Sb5 143.2(2) 2_655 . . no Al3 Sb2 Al1 Sb3 179.72(19) . . 1_565 no Al2 Sb2 Al1 Sb3 -91.2(2) 2_655 . 1_565 no Al1 Sb2 Al3 Sb1 160.64(18) . . . no Al2 Sb2 Al3 Sb1 84.27(18) 2_655 . . no Al1 Sb2 Al3 Sb3 -74.64(19) . . . no Al2 Sb2 Al3 Sb3 -151.02(18) 2_655 . . no Al1 Sb2 Al3 Sb4 32.2(2) . . 4_554 no Al2 Sb2 Al3 Sb4 -44.16(19) 2_655 . 4_554 no Al2 Sb2 Al1 Sb6 24.30(16) 2_655 . 4_564 no Al1 Sb3 Al4 Sb4 -84.82(19) 1_545 . 4_554 no Al4 Sb3 Al3 Sb2 94.86(19) . . . no Al3 Sb3 Al4 Sb4 15.41(16) . . 4_554 no Al1 Sb3 Al3 Sb4 82.62(19) 1_545 . 4_554 no Al3 Sb3 Al1 Sb5 -158.31(19) 1_565 1_565 . no Al4 Sb3 Al1 Sb5 -79.2(2) 1_565 1_565 . no Al1 Sb3 Al4 Sb5 34.5(2) 1_545 . 2_645 no Al4 Sb3 Al3 Sb1 -142.0(2) . . . no Al1 Sb3 Al3 Sb1 -43.7(2) 1_545 . . no Al3 Sb3 Al1 Sb2 71.4(2) 1_565 1_565 . no Al4 Sb3 Al1 Sb2 150.50(19) 1_565 1_565 . no Al4 Sb3 Al3 Sb4 -15.73(17) . . 4_554 no Al3 Sb3 Al4 Sb5 -98.45(18) . . . no Al1 Sb3 Al4 Sb5 161.31(18) 1_545 . . no Al3 Sb3 Al4 Sb5 134.7(2) . . 2_645 no Al1 Sb3 Al3 Sb2 -166.80(18) 1_545 . . no Al4 Sb4 Al3 Sb3 15.43(16) . 4_554 . no Al3 Sb4 Al4 Sb5 -140.1(2) . 4_554 2_645 no Al4 Sb4 Al3 Sb1 139.6(2) . 4_554 . no Sb6 Sb4 Al3 Sb1 -118.11(18) 4_564 4_554 . no Al4 Sb4 Al3 Sb2 -95.37(19) . 4_554 . no Sb6 Sb4 Al3 Sb2 6.92(19) 4_564 4_554 . no Al3 Sb4 Al4 Sb5 91.8(2) . 4_554 . no Sb6 Sb4 Al4 Sb5 -8.1(2) 4_564 4_554 . no Sb6 Sb4 Al3 Sb3 117.72(15) 4_564 4_554 . no Sb6 Sb4 Al4 Sb3 -115.52(16) 4_564 4_554 . no Al3 Sb4 Al4 Sb3 -15.67(17) . 4_554 . no Al4 Sb5 Al1 Sb6 -62.2(2) 2_655 . 4_564 no Al4 Sb5 Al1 Sb2 -173.3(2) 2_655 . . no Al4 Sb5 Al1 Sb2 -56.9(2) . . . no Al4 Sb5 Al1 Sb6 54.2(2) . . 4_564 no Al1 Sb5 Al4 Sb3 83.22(19) . . . no Al4 Sb5 Al4 Sb3 19.7(3) 2_645 2_645 . no Al4 Sb5 Al4 Sb3 -166.66(17) 2_655 . . no Al1 Sb5 Al4 Sb5 -148.5(2) . . 2_645 no Al4 Sb5 Al1 Sb3 178.7(2) . . 1_565 no Al4 Sb5 Al1 Sb3 62.3(2) 2_655 . 1_565 no Al4 Sb5 Al4 Sb4 86.9(2) 2_655 . 4_554 no Al1 Sb5 Al4 Sb3 120.0(2) 2_645 2_645 . no Al4 Sb5 Al4 Sb5 -38.4(2) 2_655 . 2_645 no Al1 Sb5 Al4 Sb5 -0.3(2) 2_645 2_645 . no Al4 Sb5 Al4 Sb5 -100.6(2) 2_645 2_645 . no Al1 Sb5 Al4 Sb4 -23.2(2) . . 4_554 no Sb4 Sb6 Al1 Sb5 -58.18(18) 4_554 4_564 . no Al2 Sb6 Al1 Sb2 -24.01(16) 2_655 4_564 . no Sb4 Sb6 Al1 Sb2 65.93(15) 4_554 4_564 . no Al2 Sb6 Al1 Sb5 -148.1(2) 2_655 4_564 . no