Crystallographic Correlations with Anisotropic Oxide Ion Conduction in Aluminum-Doped Neodymium Silicate Apatite Electrolytes
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.; Chemistry of Materials 25 (2013) 1109–; doi:10.1021/cm4000685

data_4001761
_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          'Nd9.50 Al0.5 Si5.5 O26'
_chemical_formula_sum            'Al0.5 Nd9.772 O26 Si5.5'
_chemical_formula_weight         1993.5
_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                   9.5567
_cell_length_b                   9.5567
_cell_length_c                   7.0563
_cell_measurement_reflns_used    4555
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.61
_cell_measurement_theta_min      2.46
_cell_volume                     558.115
_diffrn_ambient_temperature      100
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8248
_diffrn_reflns_theta_full        32.55
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    22.714
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.4131
_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    5.9291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.43
_refine_diff_density_min         -2.71
_refine_ls_extinction_coef       1430(150)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    3.27
_refine_ls_goodness_of_fit_ref   3.22
_refine_ls_number_constraints    6
_refine_ls_number_parameters     41
_refine_ls_number_reflns         726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0066
_refine_ls_shift/su_mean         0.0016
_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          0.1217
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                702
_reflns_number_total             726
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm4000685_si_003.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_original_cell_volume        558.1148
_cod_database_code               4001761