Polymorphism of CaTeO~3~ and solid solutions Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~
Stöger, Berthold; Weil, Matthias; Zobetz, Erich; Giester, Gerald; Acta Crystallographica Section B 65 (2009) 167–181; doi:10.1107/S0108768109002997

data_2104344
_publ_section_title
;
 Polymorphism of CaTeO~3~ and solid solutions
 Ca~<i>x~</i>Sr~1{-~<i>x</i>}TeO~3~
;
_journal_coeditor_code           SN5078
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              167
_journal_page_last               181
_journal_paper_doi               10.1107/S0108768109002997
_journal_volume                  65
_journal_year                    2009
_chemical_formula_structural     'Ca0.55 Te0.45 O3'
_chemical_formula_sum            'Ca0.55 O3 Sr0.45 Te'
_chemical_formula_weight         236.91
_chemical_name_systematic
;
 calcium(II) strontium(II) tellurium(IV) oxide (0.55/0.45/1/3)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.975(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   8.5689(17)
_cell_length_b                   5.7805(11)
_cell_length_c                   11.553(2)
_cell_measurement_reflns_used    4755
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.5
_cell_volume                     537.83(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT-Plus
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w 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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6223
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.470
_exptl_absorpt_correction_T_max  0.6540
_exptl_absorpt_correction_T_min  0.0901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.864
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.498(9)
_refine_ls_extinction_coef       0.0082(3)
_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   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3266
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+0.3278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                3222
_reflns_number_total             3266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sn5078.cif
_cod_data_source_block           Ca0.55Sr0.45TeO3
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2104344
_cod_database_fobs_code          2104344