Structure Refinements of Na~0.8~Ti~1.2~Ga~4.8~O~10~ at Low Temperatures: X-Ray Diffraction Analysis for Sodium Ion Distribution in a One-Dimensional Tunnel-like Space
Michiue, Yuichi; Sato, Akira; Acta Crystallographica, Section B 60 (2004) 692–697; doi:10.1107/S0108768104023328

data_2102663
_publ_section_title
; Structure Refinements of Na~0.8~Ti~1.2~Ga~4.8~O~10~ at Low Temperatures:
  X-Ray Diffraction Analysis for Sodium Ion Distribution in a
  One-Dimensional Tunnel-like Space
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              692
_journal_page_last               697
_journal_paper_doi               10.1107/S0108768104023328
_journal_volume                  60
_journal_year                    2004
_chemical_formula_sum            'Ga4.8 Na0.8 O10 Ti1.2'
_chemical_formula_weight         570.5
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.192(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0828(9)
_cell_length_b                   3.0099(3)
_cell_length_c                   10.4045(7)
_cell_measurement_reflns_used    871
_cell_measurement_temperature    123
_cell_measurement_theta_max      51.44
_cell_measurement_theta_min      3.92
_cell_volume                     378.11(5)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measurement_device_type
'Bruker SMART APEX CCD areadetector diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5596
_diffrn_reflns_theta_full        43.37
_diffrn_reflns_theta_max         51.71
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.158
_exptl_absorpt_correction_T_max  0.2496
_exptl_absorpt_correction_T_min  0.0733
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.0092(7)
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.92
_refine_diff_density_min         -1.99
_refine_ls_extinction_coef       0.00195
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_number_parameters     60
_refine_ls_number_reflns         2160
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.0083
_refine_ls_shift/su_mean         0.0014
_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          0.0634
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                1752
_reflns_number_total             2160
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lc5009.cif
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_database_code               2102663