data_global _audit_creation_method 'manual editing of form.cif' loop_ _publ_author_name 'Ichioka, Hiroaki' 'Furuya, Shohei' 'Asaka, Toru' 'Nakano, Hiromi' 'Fukuda, Koichiro' _publ_contact_author_name 'Koichiro Fukuda' _publ_contact_author_address ; Department of Materials Science and Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan ; _publ_contact_author_email fukuda.koichiro@nitech.ac.jp _publ_section_title ; ??? ; _journal_name_full 'Powder Diffraction Journal' _journal_page_first ??? _journal_page_last ??? _journal_volume ??? _journal_year ??? _chemical_name_systematic 'Samarium doped lithium tantalum titanium oxide' _chemical_formula_moiety ??? _chemical_formula_sum 'Li0.967 O2.978 Sm0.033 Ta0.89 Ti0.11' _chemical_formula_weight 225.645 # CRYSTAL DATA _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R 3 c ' _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_Int_Tables_number 161 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,z+1/2 5 -x+y,y,z+1/2 6 x,x-y,z+1/2 7 x+2/3,y+1/3,z+1/3 8 -y+2/3,x-y+1/3,z+1/3 9 -x+y+2/3,-x+1/3,z+1/3 10 -y+2/3,-x+1/3,z+5/6 11 -x+y+2/3,y+1/3,z+5/6 12 x+2/3,x-y+1/3,z+5/6 13 x+1/3,y+2/3,z+2/3 14 -y+1/3,x-y+2/3,z+2/3 15 -x+y+1/3,-x+2/3,z+2/3 16 -y+1/3,-x+2/3,z+1/6 17 -x+y+1/3,y+2/3,z+1/6 18 x+1/3,x-y+2/3,z+1/6 _cell_length_a 5.17857(3) _cell_length_b 5.17857(3) _cell_length_c 13.73060(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 318.889(3) _cell_formula_units_Z 6 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 7.050 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 577.01 _pd_char_colour white _exptl_absorpt_coefficient_mu 91.2402 _exptl_absorpt_correction_type none # EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_source 'X-ray tube' _diffrn_source_target Cu _diffrn_radiation_type 'Cu K\a~1~' _diffrn_radiation_wavelength 1.540593 _diffrn_measurement_device_type 'PANalytical XPert PRO Alpha-1' _diffrn_radiation_monochromator 'Ge 111' _diffrn_measurement_method 'profile data from \q/2\q scans' _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 16 _pd_meas_2theta_range_min 10.0 _pd_meas_2theta_range_max 149.0 _pd_meas_2theta_range_inc 0.0080 _pd_meas_number_of_points 15559 _pd_meas_scan_method cont # REFINEMENT DATA _refine_ls_matrix_type full _refine_ls_goodness_of_fit_all 1.28 _refine_ls_number_reflns 109 _refine_ls_number_parameters 99 _refine_ls_number_restraints 0 _refine_ls_number_constraints 160 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 1/<i>y</i>~i~ _refine_ls_shift/su_max 0.0 _refine_ls_extinction_method none _refine_diff_density_max ? _refine_diff_density_min ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Li Li+ 0.0008 0.0003 'International Tables for Crystallography, Vol. C' Ta Ta5+ -5.7959 5.2718 'International Tables for Crystallography, Vol. C' O O- 0.0492 0.0322 'International Tables for Crystallography, Vol. C' Ti Ti4+ 0.2191 1.8069 'International Tables for Crystallography, Vol. C' Sm Sm3+ -5.3236 12.2178 'International Tables for Crystallography, Vol. C' _computing_structure_refinement 'RIETAN-FP (Izumi & Momma, 2007)' _computing_molecular_graphics 'VESTA (Momma & Izumi, 2011)' _pd_calc_method 'Rietveld Refinement' _pd_prep_pressure 100 _pd_prep_temperature 293 _pd_proc_2theta_range_min 10.0 _pd_proc_2theta_range_max 135.0 _pd_proc_2theta_range_inc 0.0080 _pd_proc_info_excluded_regions none _pd_proc_ls_profile_function 'split Pearson VII function' _pd_proc_ls_background_function 'Legendre polynomials' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0671 _pd_proc_ls_prof_wR_factor 0.0888 _pd_proc_ls_prof_wR_expected 0.0692 _refine_ls_R_I_factor 0.0196 _refine_ls_R_Fsqd_factor 0.0222 _refine_ls_R_factor_all 0.0108 _pd_spec_mount_mode reflection _pd_spec_mounting 'packed powder pellet' _pd_spec_shape flat_sheet loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Li 0.967 0 0 0.2671(4) Biso 0.9(1) Li Sm 0.033 0 0 0.2671(4) Biso 0.9(1) Sm Ta 0.89 0 0 0 Biso 0.54(4) Ta Ti 0.11 0 0 0 Biso 0.54(4) Ti O 0.993 0.0520(14) 0.3216(22) 0.0955(5) Biso 0.87(8) O