Phase Transition in Tl2TeO3: Influence and Origin of the Thallium Lone Pair Distortion
Franziska Rieger; Anja-Verena Mudring; Inorganic Chemistry 46 (2007) 446–452; doi:10.1021/ic061273j

data_4306938
_publ_section_title
;
Phase Transition in Tl2TeO3: Influence and Origin of the Thallium Lone
Pair Distortion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              446
_journal_page_last               452
_journal_paper_doi               10.1021/ic061273j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'O3 Te Tl2'
_chemical_formula_weight         584.36
_space_group_IT_number           50
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
_atom_sites_solution_hydrogens   geom
_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                   16.646(2)
_cell_length_b                   11.094(2)
_cell_length_c                   5.2417(8)
_cell_measurement_temperature    298(2)
_cell_volume                     968.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1589
_diffrn_reflns_av_sigmaI/netI    0.1149
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8755
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    72.280
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    8.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1903
_refine_diff_density_max         3.994
_refine_diff_density_min         -5.908
_refine_diff_density_rms         1.085
_refine_ls_extinction_coef       0.0019(2)
_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   0.809
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.809
_refine_ls_R_factor_all          0.1866
_refine_ls_R_factor_gt           0.0913
_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^)+(0.1044P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.2313
_reflns_number_gt                342
_reflns_number_total             1217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061273jsi20060710_103907.cif
_cod_data_source_block           abscor
_cod_depositor_comments
;

2021-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P b a n'
_cod_original_formula_sum        'O24 Te8 Tl16'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     4674.88
_cod_database_code               4306938