BaF<sub>2</sub>TeF<sub>2</sub>(OH)<sub>2</sub>: A UV Nonlinear Optical Fluorotellurite Material Designed by Band-Gap Engineering.
Zhou, Jinjie; Wu, Hongping; Yu, Hongwei; Jiang, Shutong; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Halasyamani, P. Shiv; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c00702

data_4134320
_publ_section_title
;
 BaF<sub>2</sub>TeF<sub>2</sub>(OH)<sub>2</sub>: A UV Nonlinear Optical
 Fluorotellurite Material Designed by Band-Gap Engineering.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00702
_journal_year                    2020
_chemical_formula_sum            'Ba0.5 F2 H O Te0.5'
_chemical_formula_weight         187.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5013(4)
_cell_length_b                   8.6517(4)
_cell_length_c                   4.2142(2)
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.59
_cell_volume                     273.50(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2822
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.354
_exptl_absorpt_coefficient_mu    12.492
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    4.553
_exptl_crystal_description       slice
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.918
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.222
_refine_ls_abs_structure_details
;
 Flack x determined using 274 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         662
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.6534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                654
_reflns_number_total             662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00702_si_002.cif
_cod_data_source_block           1_b
_cod_original_formula_sum        'Ba0.50 H F2 O  Te0.50'
_cod_database_code               4134320
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              27340
_shelx_hkl_checksum              11563