Ba2TeO: A new layered oxytelluride
Besara, T.; Ramirez, D.; Sun, J.; Whalen, J.B.; Tokumoto, T.D.; McGill, S.A.; Singh, D.J.; Siegrist, T.; Journal of Solid State Chemistry 222 (2015) 60–65; doi:10.1016/j.jssc.2014.11.003

data_1562112
_publ_section_title
;
 Ba2TeO: A new layered oxytelluride
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              60
_journal_page_last               65
_journal_paper_doi               10.1016/j.jssc.2014.11.003
_journal_volume                  222
_journal_year                    2015
_chemical_absolute_configuration .
_chemical_formula_moiety         'Ba2 O1 Te1'
_chemical_formula_sum            'Ba2 O Te'
_chemical_formula_weight         418.28
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_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            2
_cell_length_a                   5.03371(11)
_cell_length_b                   5.03371(11)
_cell_length_c                   9.9437(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     251.956(13)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.149
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11169
_diffrn_reflns_theta_full        29.928
_diffrn_reflns_theta_max         66.506
_diffrn_reflns_theta_min         4.099
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.029
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    5.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat rectangular'
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.018
_refine_diff_density_max         7.78
_refine_diff_density_min         -10.46
_refine_ls_goodness_of_fit_ref   1.2831
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         1359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.0000592
_refine_ls_shift/su_mean         0.0000092
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 148. 171. 63.1 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0769
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0769
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                1056
_reflns_number_total             1359
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0751
_oxford_reflns_number_all        1359
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            JSSC-2015-222-60.cif
_cod_data_source_block           Ba2TeO
_cod_original_cell_volume        251.957(12)
_cod_original_sg_symbol_H-M      'P 4/n m m '
_cod_original_formula_sum        'Ba2 O1 Te1'
_cod_database_code               1562112