Crystal Structure and Oxide-Ion Conductivity alongc-Axis of Si-Deficient Apatite-Type Lanthanum Silicate
Fukuda, Koichiro; Asaka, Toru; Hara, Shinji; Oyabu, Masayuki; Berghout, Abid; Béchade, Emilie; Masson, Olivier; Julien, Isabelle; Thomas, Philippe; Chemistry of Materials 25 (2013) 2154–; doi:10.1021/cm400892p

data_4001779
_publ_section_title
;
 Crystal Structure and Oxide-Ion Conductivity alongc-Axis of Si-Deficient
 Apatite-Type Lanthanum Silicate
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2154
_journal_paper_doi               10.1021/cm400892p
_journal_volume                  25
_journal_year                    2013
_chemical_formula_moiety         'La9.50 O26 Si5.87'
_chemical_formula_sum            'La9.5 O26 Si5.87'
_chemical_formula_weight         1900.8
_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                   9.70940(10)
_cell_length_b                   9.70940(10)
_cell_length_c                   7.18160(10)
_cell_measurement_reflns_used    6611
_cell_measurement_temperature    293
_cell_measurement_theta_max      46.08
_cell_measurement_theta_min      2.41
_cell_volume                     586.323(12)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17867
_diffrn_reflns_theta_full        44.7
_diffrn_reflns_theta_max         44.7
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    17.313
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.384
_exptl_crystal_description       prism
_exptl_crystal_F_000             832.0
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       590(50)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.04
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_number_constraints    1
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0.0353
_refine_ls_shift/su_mean         0.0043
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0173
_refine_ls_wR_factor_ref         0.0185
_reflns_number_gt                1312
_reflns_number_total             1664
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm400892p_si_001.cif
_cod_data_source_block           I
_cod_original_cell_volume        586.322(12)
_cod_original_formula_sum        'La9.50 O26 Si5.87'
_cod_database_code               4001779