Top-Seeded Solution Growth, Structure, Morphology, and Functional Properties of a New Polar Crystal — Cs2TeW3O12
Zhao, Peng; Cong, Hengjiang; Tian, Xiangxin; Sun, Youxuan; Zhang, Chengqian; Xia, Shengqing; Gao, Zeliang; Tao, Xutang; Crystal Growth & Design 15 (2015) 4484–; doi:10.1021/acs.cgd.5b00753

data_4513481
_publ_section_title
;
 Top-Seeded Solution Growth, Structure, Morphology, and Functional
 Properties of a New Polar Crystal --- Cs2TeW3O12
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4484
_journal_paper_doi               10.1021/acs.cgd.5b00753
_journal_volume                  15
_journal_year                    2015
_chemical_formula_iupac          'Cs2 Te W3 O12'
_chemical_formula_moiety         'O12 Te W3, 2(Cs)'
_chemical_formula_sum            'Cs2 O12 Te W3'
_chemical_formula_weight         1136.97
_chemical_melting_point          1092
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   7.3279(3)
_cell_length_b                   7.3279(3)
_cell_length_c                   12.4075(5)
_cell_measurement_reflns_used    9657
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      42.76
_cell_measurement_theta_min      3.21
_cell_volume                     577.00(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9290
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    38.583
_exptl_absorpt_correction_T_max  0.1400
_exptl_absorpt_correction_T_min  0.0974
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    6.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Ball
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(8)
_refine_ls_extinction_coef       0.0159(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   1.178
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         838
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0129
_refine_ls_R_factor_gt           0.0124
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.5582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0247
_refine_ls_wR_factor_ref         0.0248
_reflns_number_gt                826
_reflns_number_total             838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00753_si_001.cif
_cod_data_source_block           Cs2TeW3O12
_cod_depositor_comments          'Adding full bibliography for 4513481.cif.'
_cod_database_code               4513481