#------------------------------------------------------------------------------ #$Date: 2015-02-24 12:30:22 +0200 (Tue, 24 Feb 2015) $ #$Revision: 132366 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/07/4030711.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_4030711 loop_ _publ_author_name 'Favard, J.-F.' 'Verbaere, A.' 'Piffard, Y.' 'Tournoux, M.' _publ_section_title ; Phase transitions in the compounds ASbOSiO4 (A = Na, K) and ASbOGeO4 (A = K, Rb). 1. Crystal structures of the paraelectric phases ; _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_page_first 995 _journal_page_last 1008 _journal_volume 31 _journal_year 1994 _chemical_formula_sum 'Ge K O5 Sb' _chemical_formula_weight 313.47 _space_group_IT_number 52 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 52 _symmetry_space_group_name_Hall '-P 2n 2bc' _symmetry_space_group_name_H-M 'P n a n' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 13.273(2) _cell_length_b 6.633(1) _cell_length_c 10.740(2) _cell_volume 945.5(3) _diffrn_ambient_temperature 673 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 12.870 _exptl_crystal_density_diffrn 4.404 _exptl_crystal_F_000 1136 _refine_ls_number_parameters 87 _refine_ls_number_reflns 1025 _refine_ls_R_factor_gt 0.032 _refine_ls_wR_factor_gt 0.040 _[local]_cod_data_source_file EJSSIC-1994-31-995-1008-3.cif _[local]_cod_data_source_block KSbOGeO4 _[local]_cod_chemical_formula_sum_orig 'K Ge O5 Sb' _cod_original_cell_volume 945.6(3) _cod_database_code 4030711 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,y,-z 3 x,1/2-y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2+x,-y,z 7 -x,1/2+y,1/2+z 8 1/2+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 0.0100(3) 0.0097(2) 0.0092(2) 0.0021(4) 0.0000 0.0000 Sb2 0.0094(2) 0.0110(2) 0.0094(2) -0.0005(4) 0.0008(3) -0.0011(3) Ge1 0.0102(5) 0.0121(5) 0.0118(5) 0.0000 -0.0034(5) 0.0000 Ge2 0.0138(5) 0.0102(5) 0.0133(5) -0.0008(6) 0.0000 0.0000 O1 0.022(3) 0.024(3) 0.028(3) -0.015(3) -0.011(3) 0.012(3) O2 0.013(3) 0.018(3) 0.028(3) -0.006(3) -0.007(3) -0.004(3) O3 0.019(3) 0.013(3) 0.027(3) -0.002(3) 0.003(3) -0.001(3) O4 0.023(3) 0.020(3) 0.024(3) -0.013(3) -0.007(3) 0.007(3) O5 0.019(3) 0.019(4) 0.016(3) 0.006(3) -0.012(2) 0.000(2) K2 0.039(3) 0.033(2) 0.130(6) 0.010(3) -0.004(4) 0.007(2) K1 0.047(4) 0.018(3) 0.063(5) 0.002(4) 0.006(5) 0.006(3) 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 0.13264(6) 0.25000 0.75000 1.000 0.0096(1) Sb2 Sb Uani 0.00000 0.00000 0.00000 1.000 0.0099(1) Ge1 Ge Uani 0.25000 0.0670(2) 0.00000 1.000 0.0114(3) Ge2 Ge Uani 0.93130(10) 0.25000 0.25000 1.000 0.0124(3) O1 O Uani 0.2586(6) 0.2260(10) 0.1270(7) 1.000 0.0247(17) O2 O Uani 0.1436(5) 0.9140(10) 0.0153(7) 1.000 0.0197(17) O3 O Uani 0.8542(6) 0.0440(10) 0.2848(7) 1.000 0.0197(17) O4 O Uani 0.0158(6) 0.2970(10) 0.3712(8) 1.000 0.0223(17) O5 O Uani 0.9711(5) 0.7130(10) 0.3764(7) 1.000 0.0180(19) K2 K Uani 0.1378(5) 0.5469(9) 0.1520(8) 0.636(8) 0.067(2) K1 K Uani 0.1324(7) 0.5240(10) 0.0751(9) 0.364(8) 0.043(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ge Ge 0.1547 1.8001 ' 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' O O 0.0106 0.0060 ' 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 O1 Sb1 O1 85.3(3) 2_556 4_555 yes O1 Sb1 O3 89.0(3) 2_556 5_656 yes O1 Sb1 O5 176.7(3) 2_556 5_666 yes O1 Sb1 O5 92.3(3) 2_556 7_645 yes O1 Sb1 O3 83.6(3) 2_556 7_655 yes O1 Sb1 O3 83.6(3) 4_555 5_656 yes O1 Sb1 O5 92.3(3) 4_555 5_666 yes O1 Sb1 O5 176.7(3) 4_555 7_645 yes O1 Sb1 O3 89.0(3) 4_555 7_655 yes O3 Sb1 O5 93.1(3) 5_656 5_666 yes O3 Sb1 O5 94.0(3) 5_656 7_645 yes O3 Sb1 O3 170.0(3) 5_656 7_655 yes O5 Sb1 O5 90.1(3) 5_666 7_645 yes O3 Sb1 O5 94.0(3) 7_655 5_666 yes O3 Sb1 O5 93.1(3) 7_655 7_645 yes O2 Sb2 O5 85.7(3) 1_545 3_455 yes O2 Sb2 O4 92.1(3) 1_545 3_555 yes O2 Sb2 O2 180.00 1_545 5_565 yes O2 Sb2 O4 87.9(3) 1_545 7_544 yes O2 Sb2 O5 94.3(3) 1_545 7_644 yes O4 Sb2 O5 92.2(3) 3_555 3_455 yes O2 Sb2 O5 94.3(3) 5_565 3_455 yes O4 Sb2 O5 87.8(3) 7_544 3_455 yes O5 Sb2 O5 180.00 3_455 7_644 yes O2 Sb2 O4 87.9(3) 5_565 3_555 yes O4 Sb2 O4 180.00 3_555 7_544 yes O4 Sb2 O5 87.8(3) 3_555 7_644 yes O2 Sb2 O4 92.1(3) 5_565 7_544 yes O2 Sb2 O5 85.7(3) 5_565 7_644 yes O4 Sb2 O5 92.2(3) 7_544 7_644 yes O1 Ge1 O2 109.5(4) . 1_545 yes O1 Ge1 O2 112.1(4) . 2_545 yes O1 Ge1 O1 104.8(3) . 2_555 yes O2 Ge1 O2 109.0(3) 1_545 2_545 yes O1 Ge1 O2 112.1(4) 2_555 1_545 yes O1 Ge1 O2 109.5(4) 2_555 2_545 yes O3 Ge2 O4 110.9(3) . 1_655 yes O3 Ge2 O3 108.3(4) . 3_555 yes O3 Ge2 O4 113.3(3) . 3_655 yes O3 Ge2 O4 113.3(3) 3_555 1_655 yes O4 Ge2 O4 100.1(4) 1_655 3_655 yes O3 Ge2 O4 110.9(3) 3_555 3_655 yes Sb1 O1 Ge1 129.0(4) 2_556 . yes Sb2 O2 Ge1 126.7(4) 1_565 1_565 yes Sb1 O3 Ge2 132.3(4) 5_656 . yes Sb2 O4 Ge2 125.8(4) 3_555 1_455 yes Sb1 O5 Sb2 134.0(4) 5_666 3_655 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 O1 1.963(8) 2_556 yes Sb1 O1 1.963(8) 4_555 yes Sb1 O3 1.993(7) 5_656 yes Sb1 O5 1.949(7) 5_666 yes Sb1 O5 1.949(7) 7_645 yes Sb1 O3 1.993(7) 7_655 yes Sb2 O2 1.996(7) 1_545 yes Sb2 O5 1.976(7) 3_455 yes Sb2 O4 1.942(8) 3_555 yes Sb2 O2 1.996(7) 5_565 yes Sb2 O4 1.942(8) 7_544 yes Sb2 O5 1.976(7) 7_644 yes Ge1 O1 1.728(7) . yes Ge1 O2 1.747(7) 1_545 yes Ge1 O2 1.747(7) 2_545 yes Ge1 O1 1.728(7) 2_555 yes Ge2 O3 1.748(7) . yes Ge2 O4 1.746(8) 1_655 yes Ge2 O3 1.748(7) 3_555 yes Ge2 O4 1.746(8) 3_655 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_3 _geom_torsion_publ_flag O1 Ge1 O2 Sb2 71.0(6) 1_545 no