Interstitial Oxide Ion Distribution and Transport Mechanism in Aluminum-Doped Neodymium Silicate Apatite Electrolytes.
An, Tao; Baikie, Tom; Orera, Alodia; Piltz, Ross O.; Meven, Martin; Slater, Peter R.; Wei, Jun; Sanjuán, María L; White, T. J.; Journal of the American Chemical Society 138 (2016) 4468–4483; doi:10.1021/jacs.5b13409

data_4125058
_publ_section_title
;
 Interstitial Oxide Ion Distribution and Transport Mechanism in
 Aluminum-Doped Neodymium Silicate Apatite Electrolytes.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4468
_journal_page_last               4483
_journal_paper_doi               10.1021/jacs.5b13409
_journal_volume                  138
_journal_year                    2016
_chemical_formula_iupac          'Nd9.33 Si6 O26'
_chemical_formula_sum            'Nd9.605 O25.789 Si6'
_chemical_formula_weight         1966.5
_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                   9.5507
_cell_length_b                   9.5507
_cell_length_c                   7.0155
_cell_measurement_reflns_used    2107
_cell_measurement_temperature    4
_cell_measurement_theta_max      41.15
_cell_measurement_theta_min      3.81
_cell_volume                     554.191
_computing_data_collection       'MAATEL/ANSTO control program'
_computing_data_reduction
"'argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2011)'"
_diffrn_ambient_temperature      4
_diffrn_measured_fraction_theta_full 0.8
_diffrn_measured_fraction_theta_max 0.77
_diffrn_measurement_device       'Laue image-plate diffractometer'
_diffrn_measurement_device_type  KOALA
_diffrn_measurement_method       Laue
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2107
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         41.15
_diffrn_reflns_theta_min         3.81
_diffrn_source                   'nuclear reactor'
_diffrn_source_details           'thermal neutrons, supermirror guides'
_diffrn_source_type
"'OPAL reactor, ANSTO, Lucas Heights, Australia'"
_exptl_absorpt_coefficient_mu    0.035
_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    5.8905
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             867
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.26
_refine_ls_extinction_coef       760(70)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.08
_refine_ls_goodness_of_fit_ref   1.95
_refine_ls_number_constraints    0
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1011
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.0072
_refine_ls_shift/su_mean         0.0015
_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          0.0772
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                828
_reflns_number_total             1011
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja5b13409_si_002.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.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        554.1913
_cod_database_code               4125058