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_4331458
_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_sum            'Ca1.033 Ga3 La0.967 O7'
_space_group_ssg_name_WJJ        P-42_1m(a,a,0)00s(-a,a,0)000
_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_measurement_theta_max      37.08
_cell_measurement_theta_min      2.05
_cell_modulation_dimension       2
_cell_volume                     331.75(2)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'three-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_index_m_2_max 1
_diffrn_reflns_limit_index_m_2_min -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            40878
_diffrn_reflns_theta_full        37.5
_diffrn_reflns_theta_max         37.84
_diffrn_reflns_theta_min         2.08
_diffrn_source_current           40
_diffrn_source_voltage           50
_exptl_crystal_density_diffrn    4.9389
_exptl_crystal_F_000             447
_refine_diff_density_max         2.97
_refine_diff_density_min         -2.98
_refine_ls_extinction_coef       3400(400)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    3.70
_refine_ls_goodness_of_fit_ref   3.70
_refine_ls_number_constraints    56
_refine_ls_number_parameters     333
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.0494
_refine_ls_shift/su_mean         0.0095
_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          0.0851
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                2784
_reflns_number_total             7622
_reflns_threshold_expression     I>3\s(I)
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