CsTe2O6-x: Novel Mixed-Valence Tellurium Oxides with Framework-Deficient Pyrochlore-Related Structure
Theeranun Siritanon; Jun Li; Judith K. Stalick; Robin T. Macaluso; Arthur W. Sleight; M. A. Subramanian; Inorganic Chemistry 50 (2011) 8494–8501; doi:10.1021/ic2010375

data_4326105
_publ_contact_author_address
;
      Gilbert 153, Department of Chemistry
      Oregon State University 
      Corvallis, OR 97331
      USA
;
_publ_contact_author_email       Mas.Subramanian@oregonstate.edu
_publ_contact_author_fax         541-737-2062
_publ_contact_author_name        'Subramanian, M.A.'
_publ_contact_author_phone       541-737-8235
_publ_section_title
;
 CsTe2O6-x: Novel Mixed-Valence Tellurium Oxides with Framework-Deficient
 Pyrochlore-Related Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8494
_journal_page_last               8501
_journal_paper_doi               10.1021/ic2010375
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Cs O5.784 Te2'
_chemical_formula_weight         480.64
_chemical_name_systematic
; 
Cesium Tellurium Oxide 
;
_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_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                   10.3207(15)
_cell_length_b                   10.3207(15)
_cell_length_c                   10.3207(15)
_cell_measurement_temperature    233(2)
_cell_volume                     1099.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex 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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0053
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2830
_diffrn_reflns_theta_full        26.84
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    15.823
_exptl_absorpt_correction_T_max  0.7835
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.850
_exptl_crystal_description       block
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.556
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       0.00
_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   1.514
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         79
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.514
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0000P)^2^+141.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                79
_reflns_number_total             79
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2010375_si_002_4.cif
_cod_data_source_block           mas31_cubic_CsTe2O5.8_SinglXtal
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4326105