#------------------------------------------------------------------------------ #$Date: 2014-10-23 11:02:19 +0300 (Thu, 23 Oct 2014) $ #$Revision: 125738 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/81/1518102.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_1518102 loop_ _publ_author_name 'Mattes, R.' 'Schaper, J.' _publ_section_title ; Die struktur von Na2Ta4O11 ; _journal_name_full 'Revue de Chimie Minerale' _journal_page_first 817 _journal_page_last 820 _journal_volume 22 _journal_year 1985 _chemical_formula_sum 'Na2 O11 Ta4' _chemical_formula_weight 945.78 _space_group_IT_number 167 _symmetry_cell_setting trigonal _symmetry_Int_Tables_number 167 _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 6.198(3) _cell_length_b 6.198(3) _cell_length_c 36.56(2) _cell_volume 1216.3(11) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 53.962 _exptl_crystal_density_diffrn 7.747 _exptl_crystal_F_000 2412 _refine_ls_number_reflns 164 _refine_ls_R_factor_gt 0.048 _refine_ls_wR_factor_gt 0.044 _[local]_cod_data_source_file RCM-1985-22-817-820.cif _[local]_cod_data_source_block Na2Ta4O11 _[local]_cod_cif_authors_sg_H-M 'R -3 c' _cod_original_cell_volume 1216.3(16) _cod_database_code 1518102 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 y,x,1/2-z 5 -x,-x+y,1/2-z 6 x-y,-y,1/2-z 7 -x,-y,-z 8 y,-x+y,-z 9 x-y,x,-z 10 -y,-x,1/2+z 11 x,x-y,1/2+z 12 -x+y,y,1/2+z 13 1/3+x,2/3+y,2/3+z 14 1/3-y,2/3+x-y,2/3+z 15 1/3-x+y,2/3-x,2/3+z 16 1/3+y,2/3+x,1/6-z 17 1/3-x,2/3-x+y,1/6-z 18 1/3+x-y,2/3-y,1/6-z 19 1/3-x,2/3-y,2/3-z 20 1/3+y,2/3-x+y,2/3-z 21 1/3+x-y,2/3+x,2/3-z 22 1/3-y,2/3-x,1/6+z 23 1/3+x,2/3+x-y,1/6+z 24 1/3-x+y,2/3+y,1/6+z 25 2/3+x,1/3+y,1/3+z 26 2/3-y,1/3+x-y,1/3+z 27 2/3-x+y,1/3-x,1/3+z 28 2/3+y,1/3+x,5/6-z 29 2/3-x,1/3-x+y,5/6-z 30 2/3+x-y,1/3-y,5/6-z 31 2/3-x,1/3-y,1/3-z 32 2/3+y,1/3-x+y,1/3-z 33 2/3+x-y,1/3+x,1/3-z 34 2/3-y,1/3-x,5/6+z 35 2/3+x,1/3+x-y,5/6+z 36 2/3-x+y,1/3+y,5/6+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 Ta1 0.0170(10) 0.0170(10) 0.031(2) 0.0000 0.0000 0.0085(6) Ta2 0.0140(10) 0.0150(10) 0.0280(10) 0.0000 0.0000 0.0074(5) Na 0.20(5) 0.20(5) 0.12(2) 0.0000 0.0000 0.10(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 Ta1 Ta Uani 0.00000 0.00000 0.00000 1.000 0.0217(8) Ta2 Ta Uani 0.3661(7) 0.00000 0.25000 1.000 0.0189(6) O1 O Uiso 0.750(4) 0.00000 0.25000 1.000 0.14(4) O2 O Uiso 0.00000 0.00000 0.0939(7) 1.000 0.018(5) O3 O Uiso 0.939(3) 0.366(3) 0.3024(4) 1.000 0.018(3) Na Na Uani 0.00000 0.00000 0.1676(4) 1.000 0.17(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Na Na 0.0362 0.0249 ' 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' Ta Ta -0.7052 6.5227 ' 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 O3 Ta1 O3 90.0(8) 13_444 14_544 yes O3 Ta1 O3 90.1(8) 13_444 15_554 yes O3 Ta1 O3 180.00 13_444 31_555 yes O3 Ta1 O3 90.0(8) 13_444 32_455 yes O3 Ta1 O3 90.0(8) 13_444 33_445 yes O3 Ta1 O3 89.9(8) 14_544 15_554 yes O3 Ta1 O3 90.0(8) 14_544 31_555 yes O3 Ta1 O3 180.00 14_544 32_455 yes O3 Ta1 O3 90.1(8) 14_544 33_445 yes O3 Ta1 O3 90.0(8) 15_554 31_555 yes O3 Ta1 O3 90.1(8) 15_554 32_455 yes O3 Ta1 O3 180.00 15_554 33_445 yes O3 Ta1 O3 90.0(8) 31_555 32_455 yes O3 Ta1 O3 90.1(8) 31_555 33_445 yes O3 Ta1 O3 89.9(8) 32_455 33_445 yes O1 Ta2 O1 138.1(5) . 2_545 yes O1 Ta2 O1 138.1(7) . 3_665 yes O1 Ta2 O3 84.5(8) . 3_665 yes O1 Ta2 O3 84.5(6) . 4_545 yes O1 Ta2 O2 65.61(13) . 22_545 yes O1 Ta2 O2 65.61(13) . 31_555 yes O1 Ta2 O1 83.9(9) 2_545 3_665 yes O1 Ta2 O3 100.6(7) 2_545 3_665 yes O1 Ta2 O3 87.7(6) 2_545 4_545 yes O1 Ta2 O2 73.3(5) 2_545 22_545 yes O1 Ta2 O2 154.4(6) 2_545 31_555 yes O1 Ta2 O3 87.7(7) 3_665 3_665 yes O1 Ta2 O3 100.6(6) 3_665 4_545 yes O1 Ta2 O2 154.4(7) 3_665 22_545 yes O1 Ta2 O2 73.3(7) 3_665 31_555 yes O3 Ta2 O3 168.9(10) 3_665 4_545 yes O2 Ta2 O3 85.4(9) 22_545 3_665 yes O2 Ta2 O3 90.0(9) 31_555 3_665 yes O2 Ta2 O3 90.0(9) 22_545 4_545 yes O2 Ta2 O3 85.4(9) 31_555 4_545 yes O2 Ta2 O2 131.2(2) 22_545 31_555 yes Ta2 O1 Ta2 101.9(7) . 2_655 yes Ta2 O1 Ta2 101.9(7) . 3_655 yes Ta2 O1 Ta2 156.2(14) 2_655 3_655 yes Ta2 O2 Ta2 116.4(5) 31_555 32_455 yes Ta2 O2 Ta2 116.4(5) 31_555 33_445 yes Ta2 O2 Ta2 116.4(5) 32_455 33_445 yes Ta1 O3 Ta2 136.4(10) 25_555 2_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 Ta1 O3 1.953(19) 13_444 yes Ta1 O3 1.96(2) 14_544 yes Ta1 O3 1.955(17) 15_554 yes Ta1 O3 1.953(19) 31_555 yes Ta1 O3 1.96(2) 32_455 yes Ta1 O3 1.955(17) 33_445 yes Ta2 O1 2.38(3) . yes Ta2 O1 2.008(17) 2_545 yes Ta2 O1 2.01(3) 3_665 yes Ta2 O3 1.953(15) 3_665 yes Ta2 O3 1.953(15) 4_545 yes Ta2 O2 2.010(6) 22_545 yes Ta2 O2 2.010(5) 31_555 yes