Crystal Chemical Analysis of Nd9.33Si6O26and Nd8Sr2Si6O26Apatite Electrolytes Using Aberration-Corrected Scanning Transmission Electron Microscopy and Impedance Spectroscopy
An, Tao; Baikie, Tom; Weyland, Matthew; Shin, J. Felix; Slater, Peter R.; Wei, Jun; White, Tim J.; Chemistry of Materials 27 (2015) 1217–; doi:10.1021/cm504009d

data_4002182
_publ_section_title
;
 Crystal Chemical Analysis of Nd9.33Si6O26and Nd8Sr2Si6O26Apatite
 Electrolytes Using Aberration-Corrected Scanning Transmission Electron
 Microscopy and Impedance Spectroscopy
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1217
_journal_paper_doi               10.1021/cm504009d
_journal_volume                  27
_journal_year                    2015
_chemical_formula_iupac          'Nd8 Sr2 Si6 O26'
_chemical_formula_sum            'Nd8 O26 Si6 Sr2'
_chemical_formula_weight         1913.7
_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                   9.5475(3)
_cell_length_b                   9.5475(3)
_cell_length_c                   7.1019(5)
_cell_measurement_reflns_used    4887
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.58
_cell_measurement_theta_min      2.46
_cell_volume                     560.64(5)
_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_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5585
_diffrn_reflns_theta_full        32.58
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    23.314
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.4974
_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    5.6661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.47
_refine_diff_density_min         -1.96
_refine_ls_extinction_coef       6000(200)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    3.29
_refine_ls_goodness_of_fit_ref   3.29
_refine_ls_number_constraints    3
_refine_ls_number_parameters     40
_refine_ls_number_reflns         729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.0105
_refine_ls_shift/su_mean         0.0008
_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          0.0477
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                721
_reflns_number_total             729
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm504009d_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.

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_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 

 Adding full bibliography for 4002182.cif.
;
_cod_database_code               4002182