#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/17/4001763.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_4001763 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 'Nd9.83 Al1.5 Si4.5 O26' _chemical_formula_sum 'Al1.5 Nd9.924 O26 Si4.5' _chemical_formula_weight 2014.3 _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 9.5604 _cell_length_b 9.5604 _cell_length_c 7.0622 _cell_measurement_reflns_used 5063 _cell_measurement_temperature 100 _cell_measurement_theta_max 32.71 _cell_measurement_theta_min 2.46 _cell_volume 559.014 _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _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 0.0346 _diffrn_reflns_av_sigmaI/netI 0.0136 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 10067 _diffrn_reflns_theta_full 32.59 _diffrn_reflns_theta_max 32.59 _diffrn_reflns_theta_min 2.46 _exptl_absorpt_coefficient_mu 23.008 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.3503 _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 5.9814 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 886 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.08 _refine_diff_density_max 2.10 _refine_diff_density_min -1.38 _refine_ls_extinction_coef 1060(80) _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 3.05 _refine_ls_goodness_of_fit_ref 3.04 _refine_ls_number_constraints 6 _refine_ls_number_parameters 41 _refine_ls_number_reflns 729 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0276 _refine_ls_R_factor_gt 0.0272 _refine_ls_shift/su_max 0.0053 _refine_ls_shift/su_mean 0.0007 _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 0.0873 _refine_ls_wR_factor_ref 0.0875 _reflns_number_gt 720 _reflns_number_total 729 _reflns_threshold_expression I>3\s(I) _cod_data_source_file cm4000685_si_007.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 559.0141 _cod_database_code 4001763 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 0.00842(4) 0.24115(4) 0.25 Uani 0.00540(18) 6 1 d Nd1 Nd 0.333333 0.666667 0.00006(7) Uani 0.00845(19) 4 0.981(4) d Al Al 0.4019(2) 0.3727(2) 0.25 Uani 0.0041(7) 6 0.25 d O1 O 0.3198(7) 0.4881(7) 0.25 Uani 0.012(2) 6 1 d O3 O 0.3465(6) 0.2527(5) 0.0622(6) Uani 0.0139(16) 12 1 d O2 O 0.6022(7) 0.4737(6) 0.25 Uani 0.010(2) 6 1 d O4 O 0 0 0.25 Uani 0.017(3) 2 1 d Si Si 0.4019(2) 0.3727(2) 0.25 Uani 0.0041(7) 6 0.75 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 0.0049(2) 0.0042(2) 0.0063(3) 0.00167(15) 0 0 Nd1 Nd 0.0102(2) 0.0102(2) 0.0049(3) 0.00510(12) 0 0 Al Al 0.0036(8) 0.0044(8) 0.0043(9) 0.0019(7) 0 0 O1 O 0.016(3) 0.008(2) 0.014(3) 0.008(2) 0 0 O3 O 0.025(2) 0.0134(19) 0.0058(17) 0.0110(17) -0.0063(16) -0.0025(15) O2 O 0.010(2) 0.007(2) 0.016(3) 0.006(2) 0 0 O4 O 0.008(3) 0.008(3) 0.036(7) 0.0040(14) 0 0 Si Si 0.0036(8) 0.0044(8) 0.0043(9) 0.0019(7) 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 O1 Nd2 O3 . 2_555 145.69(12) O1 Nd2 O3 . 6_555 68.88(13) O1 Nd2 O3 . 9_555 68.88(13) O1 Nd2 O3 . 11_555 145.69(12) O1 Nd2 O2 . 3_565 99.1(2) O1 Nd2 O4 . . 110.46(17) O3 Nd2 O3 2_555 6_555 138.5(2) O3 Nd2 O3 2_555 9_555 77.65(16) O3 Nd2 O3 2_555 11_555 62.92(13) O3 Nd2 O2 2_555 3_565 70.1(2) O3 Nd2 O4 2_555 . 84.88(17) O3 Nd2 O3 6_555 9_555 134.41(14) O3 Nd2 O3 6_555 11_555 77.65(16) O3 Nd2 O2 6_555 3_565 85.19(19) O3 Nd2 O4 6_555 . 105.04(16) O3 Nd2 O3 9_555 11_555 138.5(2) O3 Nd2 O2 9_555 3_565 85.19(19) O3 Nd2 O4 9_555 . 105.04(16) O3 Nd2 O2 11_555 3_565 70.1(2) O3 Nd2 O4 11_555 . 84.88(17) O2 Nd2 O4 3_565 . 150.46(13) O1 Nd1 O1 . 2_665 72.4(2) O1 Nd1 O1 . 3_565 72.4(2) O1 Nd1 O3 . 7_665 88.51(19) O1 Nd1 O3 . 8_565 139.12(18) O1 Nd1 O3 . 9_555 67.37(15) O1 Nd1 O2 . 4_664 94.48(18) O1 Nd1 O2 . 5_564 153.8(2) O1 Nd1 O2 . 6_554 126.14(15) O1 Nd1 O1 2_665 3_565 72.4(2) O1 Nd1 O3 2_665 7_665 67.37(19) O1 Nd1 O3 2_665 8_565 88.5(3) O1 Nd1 O3 2_665 9_555 139.12(18) O1 Nd1 O2 2_665 4_664 126.1(2) O1 Nd1 O2 2_665 5_564 94.48(15) O1 Nd1 O2 2_665 6_554 153.8(3) O1 Nd1 O3 3_565 7_665 139.12(17) O1 Nd1 O3 3_565 8_565 67.37(19) O1 Nd1 O3 3_565 9_555 88.51(18) O1 Nd1 O2 3_565 4_664 153.83(16) O1 Nd1 O2 3_565 5_564 126.1(3) O1 Nd1 O2 3_565 6_554 94.5(2) O3 Nd1 O3 7_665 8_565 117.57(13) O3 Nd1 O3 7_665 9_555 117.57(19) O3 Nd1 O2 7_665 4_664 60.10(15) O3 Nd1 O2 7_665 5_564 65.4(2) O3 Nd1 O2 7_665 6_554 125.31(17) O3 Nd1 O3 8_565 9_555 117.57(18) O3 Nd1 O2 8_565 4_664 125.31(15) O3 Nd1 O2 8_565 5_564 60.1(2) O3 Nd1 O2 8_565 6_554 65.39(19) O3 Nd1 O2 9_555 4_664 65.39(16) O3 Nd1 O2 9_555 5_564 125.31(13) O3 Nd1 O2 9_555 6_554 60.10(18) O2 Nd1 O2 4_664 5_564 74.7(2) O2 Nd1 O2 4_664 6_554 74.7(2) O2 Nd1 O2 5_564 6_554 74.72(14) O1 Al O3 . . 111.7(2) O1 Al O3 . 10_555 111.7(2) O1 Al O2 . . 114.2(3) O1 Al Si . . 0 O3 Al O3 . 10_555 106.3(2) O3 Al O2 . . 106.2(2) O3 Al Si . . 0 O3 Al O2 10_555 . 106.2(2) O3 Al Si 10_555 . 0 O2 Al Si . . 0 Nd2 O1 Nd1 . . 105.2(2) Nd2 O1 Nd1 . 10_555 105.2(2) Nd2 O1 Al . . 95.7(2) Nd2 O1 O1 . 2_665 142.6(4) Nd2 O1 O1 . 3_565 82.6(2) Nd2 O1 O3 . . 78.32(16) Nd2 O1 O3 . 6_555 50.17(12) Nd2 O1 O3 . 9_555 50.17(12) Nd2 O1 O3 . 10_555 78.32(16) Nd2 O1 O2 . . 128.8(3) Nd2 O1 Si . . 95.7(2) Nd1 O1 Nd1 . 10_555 94.0(2) Nd1 O1 Al . . 126.90(19) Nd1 O1 O1 . 2_665 53.79(13) Nd1 O1 O1 . 3_565 53.79(16) Nd1 O1 O3 . . 103.50(11) Nd1 O1 O3 . 6_555 130.5(3) Nd1 O1 O3 . 9_555 62.54(13) Nd1 O1 O3 . 10_555 160.7(3) Nd1 O1 O2 . . 109.04(17) Nd1 O1 Si . . 126.90(19) Nd1 O1 Al 10_555 . 126.90(19) Nd1 O1 O1 10_555 2_665 53.79(13) Nd1 O1 O1 10_555 3_565 53.79(16) Nd1 O1 O3 10_555 . 160.7(3) Nd1 O1 O3 10_555 6_555 62.54(13) Nd1 O1 O3 10_555 9_555 130.5(3) Nd1 O1 O3 10_555 10_555 103.50(11) Nd1 O1 O2 10_555 . 109.04(17) Nd1 O1 Si 10_555 . 126.90(19) Al O1 O1 . 2_665 121.7(3) Al O1 O1 . 3_565 178.3(3) Al O1 O3 . . 34.32(15) Al O1 O3 . 6_555 100.4(2) Al O1 O3 . 9_555 100.4(2) Al O1 O3 . 10_555 34.32(15) Al O1 O2 . . 33.09(18) Al O1 Si . . 0.0(5) O1 O1 O1 2_665 3_565 60.0(3) O1 O1 O3 2_665 . 132.6(2) O1 O1 O3 2_665 6_555 115.9(2) O1 O1 O3 2_665 9_555 115.9(2) O1 O1 O3 2_665 10_555 132.6(2) O1 O1 O2 2_665 . 88.6(2) O1 O1 Si 2_665 . 121.7(3) O1 O1 O3 3_565 . 144.81(19) O1 O1 O3 3_565 6_555 78.5(2) O1 O1 O3 3_565 9_555 78.5(2) O1 O1 O3 3_565 10_555 144.81(19) O1 O1 O2 3_565 . 148.6(2) O1 O1 Si 3_565 . 178.3(3) O3 O1 O3 . 6_555 109.8(2) O3 O1 O3 . 9_555 66.5(2) O3 O1 O3 . 10_555 58.1(2) O3 O1 O2 . . 57.6(2) O3 O1 Si . . 34.32(15) O3 O1 O3 6_555 9_555 98.7(2) O3 O1 O3 6_555 10_555 66.5(2) O3 O1 O2 6_555 . 119.5(2) O3 O1 Si 6_555 . 100.4(2) O3 O1 O3 9_555 10_555 109.8(2) O3 O1 O2 9_555 . 119.5(2) O3 O1 Si 9_555 . 100.4(2) O3 O1 O2 10_555 . 57.6(2) O3 O1 Si 10_555 . 34.32(15) O2 O1 Si . . 33.09(18) Nd2 O3 Nd2 3_555 5_554 116.51(15) Nd2 O3 Nd1 3_555 7_665 103.0(2) Nd2 O3 Al 3_555 . 95.38(19) Nd2 O3 O1 3_555 . 112.67(17) Nd2 O3 O1 3_555 5_554 98.8(2) Nd2 O3 O3 3_555 10_555 58.54(13) Nd2 O3 O2 3_555 . 107.02(19) Nd2 O3 O2 3_555 2_655 53.17(14) Nd2 O3 Si 3_555 . 95.38(19) Nd2 O3 Nd1 5_554 7_665 103.69(16) Nd2 O3 Al 5_554 . 140.3(3) Nd2 O3 O1 5_554 . 107.7(2) Nd2 O3 O1 5_554 5_554 60.94(16) Nd2 O3 O3 5_554 10_555 157.2(3) Nd2 O3 O2 5_554 . 135.10(18) Nd2 O3 O2 5_554 2_655 135.4(2) Nd2 O3 Si 5_554 . 140.3(3) Nd1 O3 Al 7_665 . 90.5(2) Nd1 O3 O1 7_665 . 112.95(17) Nd1 O3 O1 7_665 5_554 50.09(13) Nd1 O3 O3 7_665 10_555 99.05(19) Nd1 O3 O2 7_665 . 54.01(16) Nd1 O3 O2 7_665 2_655 51.94(13) Nd1 O3 Si 7_665 . 90.5(2) Al O3 O1 . . 33.96(19) Al O3 O1 . 5_554 140.1(3) Al O3 O3 . 10_555 36.86(14) Al O3 O2 . . 36.89(16) Al O3 O2 . 2_655 82.3(2) Al O3 Si . . 0.0(5) O1 O3 O1 . 5_554 147.8(2) O1 O3 O3 . 10_555 60.95(18) O1 O3 O2 . . 61.9(2) O1 O3 O2 . 2_655 116.1(2) O1 O3 Si . . 33.96(19) O1 O3 O3 5_554 10_555 139.4(3) O1 O3 O2 5_554 . 103.2(2) O1 O3 O2 5_554 2_655 77.1(2) O1 O3 Si 5_554 . 140.1(3) O3 O3 O2 10_555 . 59.99(13) O3 O3 O2 10_555 2_655 62.34(19) O3 O3 Si 10_555 . 36.86(14) O2 O3 O2 . 2_655 65.9(2) O2 O3 Si . . 36.89(16) O2 O3 Si 2_655 . 82.3(2) Nd2 O2 Nd1 2_665 4_665 116.67(14) Nd2 O2 Nd1 2_665 7_665 116.67(14) Nd2 O2 Al 2_665 . 122.5(4) Nd2 O2 O1 2_665 . 89.8(3) Nd2 O2 O3 2_665 . 135.2(3) Nd2 O2 O3 2_665 3_665 56.74(15) Nd2 O2 O3 2_665 10_555 135.2(3) Nd2 O2 O3 2_665 12_665 56.74(15) Nd2 O2 Si 2_665 . 122.5(4) Nd1 O2 Nd1 4_665 7_665 91.0(2) Nd1 O2 Al 4_665 . 102.27(18) Nd1 O2 O1 4_665 . 122.68(14) Nd1 O2 O3 4_665 . 107.8(2) Nd1 O2 O3 4_665 3_665 101.7(3) Nd1 O2 O3 4_665 10_555 65.89(15) Nd1 O2 O3 4_665 12_665 62.67(15) Nd1 O2 Si 4_665 . 102.27(18) Nd1 O2 Al 7_665 . 102.27(18) Nd1 O2 O1 7_665 . 122.68(14) Nd1 O2 O3 7_665 . 65.89(15) Nd1 O2 O3 7_665 3_665 62.67(15) Nd1 O2 O3 7_665 10_555 107.8(2) Nd1 O2 O3 7_665 12_665 101.7(3) Nd1 O2 Si 7_665 . 102.27(18) Al O2 O1 . . 32.7(2) Al O2 O3 . . 36.89(14) Al O2 O3 . 3_665 151.80(14) Al O2 O3 . 10_555 36.89(14) Al O2 O3 . 12_665 151.80(14) Al O2 Si . . 0.0(5) O1 O2 O3 . . 60.5(2) O1 O2 O3 . 3_665 133.9(3) O1 O2 O3 . 10_555 60.5(2) O1 O2 O3 . 12_665 133.9(3) O1 O2 Si . . 32.7(2) O3 O2 O3 . 3_665 120.14(14) O3 O2 O3 . 10_555 60.02(16) O3 O2 O3 . 12_665 165.1(4) O3 O2 Si . . 36.89(14) O3 O2 O3 3_665 10_555 165.1(4) O3 O2 O3 3_665 12_665 55.31(16) O3 O2 Si 3_665 . 151.80(14) O3 O2 O3 10_555 12_665 120.14(14) O3 O2 Si 10_555 . 36.89(14) O3 O2 Si 12_665 . 151.80(14) Nd2 O4 Nd2 . 2_555 120.000(19) Nd2 O4 Nd2 . 3_555 120.000(13) Nd2 O4 Nd2 2_555 3_555 120.000(18) Al Si O1 . . 0 Al Si O3 . . 0 Al Si O3 . 10_555 0 Al Si O2 . . 0 O1 Si O3 . . 111.7(2) O1 Si O3 . 10_555 111.7(2) O1 Si O2 . . 114.2(3) O3 Si O3 . 10_555 106.3(2) O3 Si O2 . . 106.2(2) O3 Si O2 10_555 . 106.2(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Nd2 O1 . 2.722(5) Nd2 O3 2_555 2.542(4) Nd2 O3 6_555 2.391(4) Nd2 O3 9_555 2.391(4) Nd2 O3 11_555 2.542(4) Nd2 O2 3_565 2.433(9) Nd2 O4 . 2.2663(5) Nd1 O1 . 2.414(5) Nd1 O1 2_665 2.414(4) Nd1 O1 3_565 2.414(7) Nd1 O3 7_665 2.792(5) Nd1 O3 8_565 2.792(8) Nd1 O3 9_555 2.792(4) Nd1 O2 4_664 2.475(5) Nd1 O2 5_564 2.475(5) Nd1 O2 6_554 2.475(6) Al O1 . 1.643(9) Al O3 . 1.658(4) Al O3 10_555 1.658(4) Al O2 . 1.658(6) Al Si . 0 O1 O1 2_665 2.852(10) O1 O1 3_565 2.852(13) O1 O3 . 2.732(9) O1 O3 6_555 2.905(6) O1 O3 9_555 2.905(6) O1 O3 10_555 2.732(9) O1 O2 . 2.771(10) O1 Si . 1.643(9) O3 O3 10_555 2.653(6) O3 O2 . 2.652(5) O3 O2 2_655 2.858(10) O3 Si . 1.658(4) O2 Si . 1.658(6)