Structural Studies and Electrical Properties of Cs/Al/Te/O Phases with the Pyrochlore Structure
Jun Li; Theeranun Siritanon; Judith K. Stalick; Arthur W. Sleight; M. A. Subramanian; Inorganic Chemistry 50 (2011) 5747–5754; doi:10.1021/ic200574v

data_4325431
_publ_section_title
;
 Structural Studies and Electrical Properties of Cs/Al/Te/O Phases with
 the Pyrochlore Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5747
_journal_page_last               5754
_journal_paper_doi               10.1021/ic200574v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Al0.37 Cs O6 Te1.63'
_chemical_formula_weight         447.01
_chemical_name_systematic
;
Nominal composition is CsAl0.33Te1.67O6
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0714(11)
_cell_length_b                   10.0714(11)
_cell_length_c                   10.0714(11)
_cell_measurement_reflns_used    1655
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.50
_cell_volume                     1021.57(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0078
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2690
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    16.398
_exptl_absorpt_correction_T_max  0.7351
_exptl_absorpt_correction_T_min  0.4395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    5.813
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             1541
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00151(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.579
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         80
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.567
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0088P)^2^+14.2603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0323
_refine_ls_wR_factor_ref         0.0326
_reflns_number_gt                79
_reflns_number_total             80
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200574v_si_002_2.cif
_cod_data_source_block           mas32_Nominal_CsAl0.33Te1.67O6
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4325431