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_2104338
_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     'Ca Te O3'
_chemical_formula_sum            'Ca O3 Te'
_chemical_formula_weight         215.68
_chemical_name_systematic
;
 calcium(II) tellurium(IV) oxide - beta
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.2320(10)
_cell_angle_beta                 110.255(2)
_cell_angle_gamma                33.0200(10)
_cell_formula_units_Z            18
_cell_length_a                   25.6231(4)
_cell_length_b                   10.2467(2)
_cell_length_c                   11.3413(2)
_cell_measurement_reflns_used    25905
_cell_measurement_temperature    325(2)
_cell_measurement_theta_max      36.20
_cell_measurement_theta_min      2.08
_cell_volume                     1522.19(6)
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Nonius Kappa-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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25905
_diffrn_reflns_theta_full        36.20
_diffrn_reflns_theta_max         36.20
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.107
_exptl_absorpt_correction_T_max  0.7862
_exptl_absorpt_correction_T_min  0.3768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL-Scalepack (Otwinowsky & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.364
_refine_diff_density_min         -2.769
_refine_ls_extinction_coef       0.00116(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   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         13856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+11.7862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                9848
_reflns_number_total             13856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sn5078.cif
_cod_data_source_block           b-CaTeO3-325
_cod_original_cell_volume        1522.19(5)
_cod_database_code               2104338
_cod_database_fobs_code          2104338