#------------------------------------------------------------------------------ #$Date: 2016-02-16 20:30:59 +0000 (Tue, 16 Feb 2016) $ #$Revision: 176467 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/17/4001762.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_4001762 loop_ _publ_author_name 'An, Tao' 'Baikie, Tom' 'Wei, Fengxia' 'Pramana, Stevin S.' 'Schreyer, Martin K.' 'Piltz, Ross O.' 'Shin, J. Felix' 'Wei, Jun' 'Slater, Peter R.' 'White, Tim J.' _publ_section_title ; Crystallographic Correlations with Anisotropic Oxide Ion Conduction in Aluminum-Doped Neodymium Silicate Apatite Electrolytes ; _journal_issue 7 _journal_name_full 'Chemistry of Materials' _journal_page_first 1109 _journal_paper_doi 10.1021/cm4000685 _journal_volume 25 _journal_year 2013 _chemical_formula_iupac 'Nd9.67 Al1 Si5 O26' _chemical_formula_sum 'Al Nd9.782 O26 Si5' _chemical_formula_weight 1994.3 _chemical_melting_point ? _chemical_name_systematic ' ?' _space_group_IT_number 176 _symmetry_cell_setting hexagonal _symmetry_Int_Tables_number 176 _symmetry_space_group_name_Hall '-P 6c' _symmetry_space_group_name_H-M 'P 63/m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 9.5537 _cell_length_b 9.5537 _cell_length_c 7.0528 _cell_measurement_reflns_used 5789 _cell_measurement_temperature 100 _cell_measurement_theta_max 35.35 _cell_measurement_theta_min 2.46 _cell_volume 557.488 _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 0.99 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0582 _diffrn_reflns_av_sigmaI/netI 0.0225 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 9532 _diffrn_reflns_theta_full 32.51 _diffrn_reflns_theta_max 32.51 _diffrn_reflns_theta_min 2.46 _exptl_absorpt_coefficient_mu 22.755 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.4418 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details "'R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38. '" _exptl_crystal_colour 'violet under sunlight' _exptl_crystal_density_diffrn 5.9384 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 878 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.08 _refine_diff_density_max 4.33 _refine_diff_density_min -2.46 _refine_ls_extinction_coef 2750(160) _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 3.22 _refine_ls_goodness_of_fit_ref 3.20 _refine_ls_number_constraints 6 _refine_ls_number_parameters 41 _refine_ls_number_reflns 722 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0372 _refine_ls_R_factor_gt 0.0364 _refine_ls_shift/su_max 0.0050 _refine_ls_shift/su_mean 0.0005 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details w=1/(\s^2^(I)+0.0004I^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.1070 _refine_ls_wR_factor_ref 0.1072 _reflns_number_gt 712 _reflns_number_total 722 _reflns_threshold_expression I>3\s(I) _cod_data_source_file cm4000685_si_005.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value 'not measured' was changed to '?' - the value is undefined or not given. Automatic conversion script Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 557.4879 _cod_original_formula_sum 'Al1 Nd9.782 O26 Si5' _cod_database_code 4001762 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 -x,-y,z+1/2 5 y,-x+y,z+1/2 6 x-y,x,z+1/2 7 -x,-y,-z 8 y,-x+y,-z 9 x-y,x,-z 10 x,y,-z+1/2 11 -y,x-y,-z+1/2 12 -x+y,-x,-z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag Nd2 Nd 0.00934(5) 0.24123(5) 0.25 Uani 0.0053(2) 6 1 d Nd1 Nd 0.333333 0.666667 -0.00006(8) Uani 0.0095(2) 4 0.945(5) d Al Al 0.4014(3) 0.3726(3) 0.25 Uani 0.0037(7) 6 0.1667 d O4 O 0 0 0.25 Uani 0.018(4) 2 1 d O2 O 0.6000(8) 0.4739(7) 0.25 Uani 0.013(2) 6 1 d O1 O 0.3184(9) 0.4860(8) 0.25 Uani 0.014(3) 6 1 d O3 O 0.3458(7) 0.2533(6) 0.0630(7) Uani 0.017(2) 12 1 d Si Si 0.4014(3) 0.3726(3) 0.25 Uani 0.0037(7) 6 0.8333 d loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Nd2 Nd 0.0029(3) 0.0026(3) 0.0091(3) 0.00039(17) 0 0 Nd1 Nd 0.0092(3) 0.0092(3) 0.0101(4) 0.00462(16) 0 0 Al Al 0.0017(9) 0.0023(9) 0.0070(11) 0.0011(8) 0 0 O4 O 0.006(3) 0.006(3) 0.042(9) 0.0032(16) 0 0 O2 O 0.008(3) 0.004(3) 0.026(4) 0.003(2) 0 0 O1 O 0.019(3) 0.008(3) 0.019(3) 0.010(3) 0 0 O3 O 0.029(3) 0.012(2) 0.013(2) 0.012(2) -0.009(2) -0.0044(18) Si Si 0.0017(9) 0.0023(9) 0.0070(11) 0.0011(8) 0 0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Nd -0.1943 3.0179 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle O4 Nd2 O2 . 3_565 150.67(15) O4 Nd2 O1 . . 110.6(2) O4 Nd2 O3 . 2_555 84.6(2) O4 Nd2 O3 . 6_555 105.17(19) O4 Nd2 O3 . 9_555 105.17(19) O4 Nd2 O3 . 11_555 84.6(2) O2 Nd2 O1 3_565 . 98.7(3) O2 Nd2 O3 3_565 2_555 70.5(2) O2 Nd2 O3 3_565 6_555 84.8(2) O2 Nd2 O3 3_565 9_555 84.8(2) O2 Nd2 O3 3_565 11_555 70.5(2) O1 Nd2 O3 . 2_555 146.02(15) O1 Nd2 O3 . 6_555 69.30(15) O1 Nd2 O3 . 9_555 69.30(15) O1 Nd2 O3 . 11_555 146.02(15) O3 Nd2 O3 2_555 6_555 137.8(2) O3 Nd2 O3 2_555 9_555 77.5(2) O3 Nd2 O3 2_555 11_555 62.36(16) O3 Nd2 O3 6_555 9_555 135.00(17) O3 Nd2 O3 6_555 11_555 77.5(2) O3 Nd2 O3 9_555 11_555 137.8(2) O2 Nd1 O2 4_664 5_564 75.2(2) O2 Nd1 O2 4_664 6_554 75.2(3) O2 Nd1 O1 4_664 . 94.1(2) O2 Nd1 O1 4_664 2_665 125.3(3) O2 Nd1 O1 4_664 3_565 154.24(19) O2 Nd1 O3 4_664 7_665 59.55(17) O2 Nd1 O3 4_664 8_565 125.52(18) O2 Nd1 O3 4_664 9_555 65.68(19) O2 Nd1 O2 5_564 6_554 75.21(17) O2 Nd1 O1 5_564 . 154.2(3) O2 Nd1 O1 5_564 2_665 94.08(18) O2 Nd1 O1 5_564 3_565 125.3(3) O2 Nd1 O3 5_564 7_665 65.7(2) O2 Nd1 O3 5_564 8_565 59.5(3) O2 Nd1 O3 5_564 9_555 125.52(16) O2 Nd1 O1 6_554 . 125.34(18) O2 Nd1 O1 6_554 2_665 154.2(3) O2 Nd1 O1 6_554 3_565 94.1(3) O2 Nd1 O3 6_554 7_665 125.5(2) O2 Nd1 O3 6_554 8_565 65.7(2) O2 Nd1 O3 6_554 9_555 59.5(2) O1 Nd1 O1 . 2_665 72.8(2) O1 Nd1 O1 . 3_565 72.8(3) O1 Nd1 O3 . 7_665 88.6(2) O1 Nd1 O3 . 8_565 139.3(2) O1 Nd1 O3 . 9_555 67.15(18) O1 Nd1 O1 2_665 3_565 72.8(2) O1 Nd1 O3 2_665 7_665 67.1(2) O1 Nd1 O3 2_665 8_565 88.6(3) O1 Nd1 O3 2_665 9_555 139.3(2) O1 Nd1 O3 3_565 7_665 139.3(2) O1 Nd1 O3 3_565 8_565 67.1(2) O1 Nd1 O3 3_565 9_555 88.6(2) O3 Nd1 O3 7_665 8_565 117.53(15) O3 Nd1 O3 7_665 9_555 117.5(2) O3 Nd1 O3 8_565 9_555 117.5(2) O2 Al O1 . . 114.2(4) O2 Al O3 . . 106.6(3) O2 Al O3 . 10_555 106.6(3) O2 Al Si . . 0 O1 Al O3 . . 111.3(3) O1 Al O3 . 10_555 111.3(3) O1 Al Si . . 0 O3 Al O3 . 10_555 106.4(3) O3 Al Si . . 0 O3 Al Si 10_555 . 0 Nd2 O4 Nd2 . 2_555 120.00(2) Nd2 O4 Nd2 . 3_555 120.000(15) Nd2 O4 Nd2 2_555 3_555 120.00(2) Nd2 O2 Nd1 2_665 4_665 116.32(16) Nd2 O2 Nd1 2_665 7_665 116.32(16) Nd2 O2 Al 2_665 . 123.3(5) Nd2 O2 O1 2_665 . 90.5(3) Nd2 O2 O3 2_665 . 135.6(3) Nd2 O2 O3 2_665 3_665 56.57(18) Nd2 O2 O3 2_665 10_555 135.6(3) Nd2 O2 O3 2_665 12_665 56.57(18) Nd2 O2 Si 2_665 . 123.3(5) Nd1 O2 Nd1 4_665 7_665 90.4(3) Nd1 O2 Al 4_665 . 102.4(2) Nd1 O2 O1 4_665 . 122.92(17) Nd1 O2 O3 4_665 . 107.8(3) Nd1 O2 O3 4_665 3_665 100.8(3) Nd1 O2 O3 4_665 10_555 66.16(18) Nd1 O2 O3 4_665 12_665 62.43(18) Nd1 O2 Si 4_665 . 102.4(2) Nd1 O2 Al 7_665 . 102.4(2) Nd1 O2 O1 7_665 . 122.92(17) Nd1 O2 O3 7_665 . 66.16(18) Nd1 O2 O3 7_665 3_665 62.43(18) Nd1 O2 O3 7_665 10_555 107.8(3) Nd1 O2 O3 7_665 12_665 100.8(3) Nd1 O2 Si 7_665 . 102.4(2) Al O2 O1 . . 32.8(2) Al O2 O3 . . 36.77(17) Al O2 O3 . 3_665 152.29(16) Al O2 O3 . 10_555 36.77(17) Al O2 O3 . 12_665 152.29(16) Al O2 Si . . 0.0(5) O1 O2 O3 . . 60.3(2) O1 O2 O3 . 3_665 134.6(3) O1 O2 O3 . 10_555 60.3(2) O1 O2 O3 . 12_665 134.6(3) O1 O2 Si . . 32.8(2) O3 O2 O3 . 3_665 120.36(18) O3 O2 O3 . 10_555 60.00(19) O3 O2 O3 . 12_665 164.6(4) O3 O2 Si . . 36.77(17) O3 O2 O3 3_665 10_555 164.6(4) O3 O2 O3 3_665 12_665 54.57(19) O3 O2 Si 3_665 . 152.29(16) O3 O2 O3 10_555 12_665 120.36(18) O3 O2 Si 10_555 . 36.77(17) O3 O2 Si 12_665 . 152.29(16) Nd2 O1 Nd1 . . 105.5(2) Nd2 O1 Nd1 . 10_555 105.5(2) Nd2 O1 Al . . 96.3(3) Nd2 O1 O2 . . 129.3(3) Nd2 O1 O1 . 2_665 142.9(4) Nd2 O1 O1 . 3_565 82.9(3) Nd2 O1 O3 . . 78.57(19) Nd2 O1 O3 . 6_555 50.33(14) Nd2 O1 O3 . 9_555 50.33(14) Nd2 O1 O3 . 10_555 78.57(19) Nd2 O1 Si . . 96.3(3) Nd1 O1 Nd1 . 10_555 93.5(3) Nd1 O1 Al . . 126.8(2) Nd1 O1 O2 . . 108.6(2) Nd1 O1 O1 . 2_665 53.60(15) Nd1 O1 O1 . 3_565 53.60(19) Nd1 O1 O3 . . 103.59(14) Nd1 O1 O3 . 6_555 130.4(4) Nd1 O1 O3 . 9_555 62.64(15) Nd1 O1 O3 . 10_555 160.8(3) Nd1 O1 Si . . 126.8(2) Nd1 O1 Al 10_555 . 126.8(2) Nd1 O1 O2 10_555 . 108.6(2) Nd1 O1 O1 10_555 2_665 53.60(15) Nd1 O1 O1 10_555 3_565 53.60(19) Nd1 O1 O3 10_555 . 160.8(3) Nd1 O1 O3 10_555 6_555 62.64(15) Nd1 O1 O3 10_555 9_555 130.4(4) Nd1 O1 O3 10_555 10_555 103.59(14) Nd1 O1 Si 10_555 . 126.8(2) Al O1 O2 . . 33.0(2) Al O1 O1 . 2_665 120.8(4) Al O1 O1 . 3_565 179.2(3) Al O1 O3 . . 34.53(18) Al O1 O3 . 6_555 100.9(3) Al O1 O3 . 9_555 100.9(3) Al O1 O3 . 10_555 34.53(18) Al O1 Si . . 0.0(5) O2 O1 O1 . 2_665 87.8(3) O2 O1 O1 . 3_565 147.8(3) O2 O1 O3 . . 57.8(2) O2 O1 O3 . 6_555 119.9(3) O2 O1 O3 . 9_555 119.9(3) O2 O1 O3 . 10_555 57.8(2) O2 O1 Si . . 33.0(2) O1 O1 O1 2_665 3_565 60.0(3) O1 O1 O3 2_665 . 132.1(3) O1 O1 O3 2_665 6_555 115.9(3) O1 O1 O3 2_665 9_555 115.9(3) O1 O1 O3 2_665 10_555 132.1(3) O1 O1 Si 2_665 . 120.8(4) O1 O1 O3 3_565 . 145.0(2) O1 O1 O3 3_565 6_555 78.5(3) O1 O1 O3 3_565 9_555 78.5(3) O1 O1 O3 3_565 10_555 145.0(2) O1 O1 Si 3_565 . 179.2(3) O3 O1 O3 . 6_555 110.3(3) O3 O1 O3 . 9_555 66.8(2) O3 O1 O3 . 10_555 58.3(2) O3 O1 Si . . 34.53(18) O3 O1 O3 6_555 9_555 99.0(3) O3 O1 O3 6_555 10_555 66.8(2) O3 O1 Si 6_555 . 100.9(3) O3 O1 O3 9_555 10_555 110.3(3) O3 O1 Si 9_555 . 100.9(3) O3 O1 Si 10_555 . 34.53(18) Nd2 O3 Nd2 3_555 5_554 116.07(18) Nd2 O3 Nd1 3_555 7_665 102.8(2) Nd2 O3 Al 3_555 . 95.6(2) Nd2 O3 O2 3_555 . 107.3(2) Nd2 O3 O2 3_555 2_655 52.97(17) Nd2 O3 O1 3_555 . 112.8(2) Nd2 O3 O1 3_555 5_554 98.4(3) Nd2 O3 O3 3_555 10_555 58.82(16) Nd2 O3 Si 3_555 . 95.6(2) Nd2 O3 Nd1 5_554 7_665 103.35(19) Nd2 O3 Al 5_554 . 140.8(4) Nd2 O3 O2 5_554 . 135.1(2) Nd2 O3 O2 5_554 2_655 134.5(3) Nd2 O3 O1 5_554 . 108.2(3) Nd2 O3 O1 5_554 5_554 60.37(19) Nd2 O3 O3 5_554 10_555 157.5(3) Nd2 O3 Si 5_554 . 140.8(4) Nd1 O3 Al 7_665 . 90.5(2) Nd1 O3 O2 7_665 . 54.29(19) Nd1 O3 O2 7_665 2_655 51.89(16) Nd1 O3 O1 7_665 . 113.3(2) Nd1 O3 O1 7_665 5_554 50.22(16) Nd1 O3 O3 7_665 10_555 99.1(2) Nd1 O3 Si 7_665 . 90.5(2) Al O3 O2 . . 36.65(19) Al O3 O2 . 2_655 82.6(3) Al O3 O1 . . 34.2(2) Al O3 O1 . 5_554 140.3(3) Al O3 O3 . 10_555 36.82(17) Al O3 Si . . 0.0(5) O2 O3 O2 . 2_655 66.5(3) O2 O3 O1 . . 61.9(3) O2 O3 O1 . 5_554 103.6(3) O2 O3 O3 . 10_555 60.00(16) O2 O3 Si . . 36.65(19) O2 O3 O1 2_655 . 116.6(3) O2 O3 O1 2_655 5_554 76.8(3) O2 O3 O3 2_655 10_555 62.7(2) O2 O3 Si 2_655 . 82.6(3) O1 O3 O1 . 5_554 148.1(3) O1 O3 O3 . 10_555 60.8(2) O1 O3 Si . . 34.2(2) O1 O3 O3 5_554 10_555 139.5(4) O1 O3 Si 5_554 . 140.3(3) O3 O3 Si 10_555 . 36.82(17) Al Si O2 . . 0 Al Si O1 . . 0 Al Si O3 . . 0 Al Si O3 . 10_555 0 O2 Si O1 . . 114.2(4) O2 Si O3 . . 106.6(3) O2 Si O3 . 10_555 106.6(3) O1 Si O3 . . 111.3(3) O1 Si O3 . 10_555 111.3(3) O3 Si O3 . 10_555 106.4(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Nd2 O4 . 2.2614(5) Nd2 O2 3_565 2.437(11) Nd2 O1 . 2.698(6) Nd2 O3 2_555 2.548(5) Nd2 O3 6_555 2.389(5) Nd2 O3 9_555 2.389(5) Nd2 O3 11_555 2.548(5) Nd1 O2 4_664 2.484(6) Nd1 O2 5_564 2.484(5) Nd1 O2 6_554 2.484(7) Nd1 O1 . 2.422(6) Nd1 O1 2_665 2.422(4) Nd1 O1 3_565 2.422(8) Nd1 O3 7_665 2.799(6) Nd1 O3 8_565 2.799(9) Nd1 O3 9_555 2.799(5) Al O2 . 1.643(7) Al O1 . 1.632(10) Al O3 . 1.648(5) Al O3 10_555 1.648(5) Al Si . 0 O2 O1 . 2.750(12) O2 O3 . 2.638(6) O2 O3 3_665 2.877(9) O2 O3 10_555 2.638(6) O2 O3 12_665 2.877(9) O2 Si . 1.643(7) O1 O1 2_665 2.874(11) O1 O1 3_565 2.874(15) O1 O3 . 2.708(10) O1 O3 6_555 2.904(7) O1 O3 9_555 2.904(7) O1 O3 10_555 2.708(10) O1 Si . 1.632(10) O3 O3 10_555 2.638(7) O3 Si . 1.648(5)