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_4326103
_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 O6 Te2'
_chemical_formula_weight         484.11
_chemical_name_systematic
;
Cesium Tellurium Oxide
;
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   7.2692(3)
_cell_length_b                   7.2692(3)
_cell_length_c                   18.3029(13)
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      3.34
_cell_volume                     837.58(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2401
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    16.831
_exptl_absorpt_correction_T_max  0.7295
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.759
_exptl_crystal_description       block
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       0.00254(14)
_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   1.220
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0166
_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^)+(0.0194P)^2^+12.3806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0407
_reflns_number_gt                275
_reflns_number_total             283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2010375_si_002_2.cif
_cod_data_source_block           mas40_rhomb_CsTe2O6_SingleXtal
_cod_original_cell_volume        837.57(8)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4326103