#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/17/4001764.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_4001764 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 'Nd9.33 Si6 O26' _chemical_formula_sum 'Nd9.348 O26 Si6' _chemical_formula_weight 1932.8 _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 9.55670(10) _cell_length_b 9.55670(10) _cell_length_c 7.01890(10) _cell_measurement_reflns_used 3950 _cell_measurement_temperature 293 _cell_measurement_theta_max 32.55 _cell_measurement_theta_min 2.46 _cell_volume 555.157(11) _diffrn_ambient_temperature 293 _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 0.71073 _diffrn_reflns_av_R_equivalents 0.0482 _diffrn_reflns_av_sigmaI/netI 0.0285 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 4790 _diffrn_reflns_theta_full 32.55 _diffrn_reflns_theta_max 32.55 _diffrn_reflns_theta_min 2.46 _exptl_absorpt_coefficient_mu 21.872 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.3386 _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 5.7795 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 853 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.27 _refine_diff_density_min -1.42 _refine_ls_extinction_coef 290(60) _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 1.87 _refine_ls_goodness_of_fit_ref 1.86 _refine_ls_number_constraints 0 _refine_ls_number_parameters 41 _refine_ls_number_reflns 724 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0259 _refine_ls_R_factor_gt 0.0253 _refine_ls_shift/su_max 0.0073 _refine_ls_shift/su_mean 0.0010 _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 0.0699 _refine_ls_wR_factor_ref 0.0702 _reflns_number_gt 713 _reflns_number_total 724 _reflns_threshold_expression I>2\s(I) _cod_data_source_file cm4000685_si_009.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_database_code 4001764 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 Nd1 Nd 0.333333 0.666667 -0.00093(6) Uani 0.01549(16) 4 0.837(3) d Nd2 Nd 0.23102(3) -0.01124(3) 0.25 Uani 0.00897(13) 6 1 d Si Si 0.40009(16) 0.37125(17) 0.25 Uani 0.0076(4) 6 1 d O1 O 0.3202(6) 0.4854(6) 0.25 Uani 0.0216(19) 6 1 d O2 O 0.5952(5) 0.4728(5) 0.25 Uani 0.0160(13) 6 1 d O3 O 0.3435(5) 0.2521(4) 0.0662(4) Uani 0.0282(15) 12 1 d O4 O 0 0 0.25 Uani 0.022(2) 2 1 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 Nd1 Nd 0.00960(19) 0.00960(19) 0.0273(3) 0.00480(10) 0 0 Nd2 Nd 0.00996(18) 0.00823(17) 0.00943(17) 0.00509(11) 0 0 Si Si 0.0078(6) 0.0084(6) 0.0080(5) 0.0050(5) 0 0 O1 O 0.034(2) 0.028(2) 0.0183(17) 0.026(2) 0 0 O2 O 0.0106(16) 0.0114(16) 0.0232(18) 0.0034(14) 0 0 O3 O 0.054(2) 0.0156(14) 0.0153(12) 0.0171(15) -0.0185(15) -0.0064(11) O4 O 0.012(2) 0.012(2) 0.041(4) 0.0059(10) 0 0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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 Nd1 Nd1 Nd1 10_554 10_555 180.0(5) Nd1 Nd1 O1 10_554 . 136.48(11) Nd1 Nd1 O1 10_554 2_665 136.48(8) Nd1 Nd1 O1 10_554 3_565 136.48(15) Nd1 Nd1 O1 10_555 . 43.52(11) Nd1 Nd1 O1 10_555 2_665 43.52(8) Nd1 Nd1 O1 10_555 3_565 43.52(15) O1 Nd1 O1 . 2_665 73.22(18) O1 Nd1 O1 . 3_565 73.2(2) O1 Nd1 O1 2_665 3_565 73.22(18) O2 Nd2 O3 2_655 5_555 84.64(10) O2 Nd2 O3 2_655 8_555 84.64(10) O2 Nd2 O4 2_655 . 150.87(16) O3 Nd2 O3 5_555 8_555 136.6(2) O3 Nd2 O4 5_555 . 104.83(11) O3 Nd2 O4 8_555 . 104.83(11) O1 Si O2 . . 112.8(2) O1 Si O3 . . 111.7(2) O1 Si O3 . 10_555 111.7(2) O2 Si O3 . . 107.5(2) O2 Si O3 . 10_555 107.5(2) O3 Si O3 . 10_555 105.21(18) Nd1 O1 Nd1 . 10_555 93.0(2) Nd1 O1 Si . . 127.48(17) Nd1 O1 Si 10_555 . 127.48(17) Nd2 O2 Si 3_665 . 124.6(3) Nd2 O3 Si 6_554 . 140.9(3) Nd2 O4 Nd2 . 2_555 120.000(10) Nd2 O4 Nd2 . 3_555 120.000(13) Nd2 O4 Nd2 2_555 3_555 120.000(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Nd1 Nd1 10_554 3.4964(6) Nd1 Nd1 10_555 3.5225(6) Nd1 O1 . 2.429(4) Nd1 O1 2_665 2.429(3) Nd1 O1 3_565 2.429(6) Nd2 O2 2_655 2.455(4) Nd2 O3 5_555 2.389(4) Nd2 O3 8_555 2.389(4) Nd2 O4 . 2.2634(4) Si O1 . 1.615(7) Si O2 . 1.615(4) Si O3 . 1.624(3) Si O3 10_555 1.624(3)