Crystal Chemistry of Melilite [CaLa]2[Ga]2[Ga2O7]2: a Five Dimensional Solid Electrolyte
Fengxia Wei; Tom Baikie; Tao An; Christian Kloc; Jun Wei; Tim J. White; Inorganic Chemistry 51 (2012) 5941–5949; doi:10.1021/ic300585t

data_4329293
_publ_contact_author_address
; Division of Materials Science & Engineering, Nanyang 
Technological University, Singapore.
;
_publ_contact_author_email       weif0002@ntu.edu.sg
_publ_contact_author_name        'Fengxia Wei'
_publ_section_title
;
 Crystal Chemistry of Melilite [CaLa]2[Ga]2[Ga2O7]2: a Five Dimensional
 Solid Electrolyte
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5941
_journal_page_last               5949
_journal_paper_doi               10.1021/ic300585t
_journal_volume                  51
_journal_year                    2012
_chemical_formula_iupac          'Ca La Ga3 O7'
_chemical_formula_sum            'Ca1.033 Ga3 La0.967 O7'
_chemical_formula_weight         493.5
_chemical_name_systematic        ' ?'
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9386(2)
_cell_length_b                   7.9386(2)
_cell_length_c                   5.2641(3)
_cell_measurement_temperature    293
_cell_volume                     331.75(2)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'three-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     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5866
_diffrn_reflns_theta_full        32.37
_diffrn_reflns_theta_max         32.37
_diffrn_reflns_theta_min         3.62
_diffrn_source_current           40
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    18.854
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.5008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
"'R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38. '"
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.9523
_exptl_crystal_description       irregular
_exptl_crystal_F_000             449
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.72
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       1110(70)
_refine_ls_extinction_method
'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.69
_refine_ls_goodness_of_fit_ref   1.68
_refine_ls_number_constraints    0
_refine_ls_number_parameters     36
_refine_ls_number_reflns         636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.0057
_refine_ls_shift/su_mean         0.0007
_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          0.0608
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                625
_reflns_number_total             636
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic300585t_si_001_1.cif
_cod_data_source_block           Average
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     'P -4;2ab'
_cod_database_code               4329293