A new oxytelluride: Perovskite and CsCl intergrowth in Ba3Yb2O5Te
Whalen, J.B.; Besara, T.; Vasquez, R.; Herrera, F.; Sun, J.; Ramirez, D.; Stillwell, R.L.; Tozer, S.W.; Tokumoto, T.D.; McGill, S.A.; Allen, J.; Davidson, M.; Siegrist, T.; Journal of Solid State Chemistry 203 (2013) 204–211; doi:10.1016/j.jssc.2013.04.030

data_1562612
_publ_section_title
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 A new oxytelluride: Perovskite and CsCl intergrowth in Ba3Yb2O5Te
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              204
_journal_page_last               211
_journal_paper_doi               10.1016/j.jssc.2013.04.030
_journal_volume                  203
_journal_year                    2013
_chemical_absolute_configuration .
_chemical_formula_moiety         'Ba3 O5 Te1 Yb2'
_chemical_formula_sum            'Ba3 O5 Te Yb2'
_chemical_formula_weight         965.70
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.36150(10)
_cell_length_b                   4.36150(10)
_cell_length_c                   11.7596(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    180
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     223.699(17)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.110
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3909
_diffrn_reflns_theta_full        39.717
_diffrn_reflns_theta_max         39.717
_diffrn_reflns_theta_min         3.465
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    36.868
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_crystal_density_diffrn    7.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         9.81
_refine_diff_density_min         -4.60
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9006
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.0001599
_refine_ls_shift/su_mean         0.0000192
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.10P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1359
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1359
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                362
_reflns_number_total             474
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            JSSC-2013-203-204.cif
_cod_data_source_block           Ba3Yb2O5Te
_cod_original_sg_symbol_H-M      'P 4/m m m '
_cod_original_formula_sum        'Ba3 O5 Te1 Yb2'
_cod_database_code               1562612