Combining Second-Order Jahn-Teller Distorted Cations to Create Highly Efficient SHG Materials: Synthesis, Characterization, and NLO Properties of BaTeM2O9 (M = Mo6+ or W6+)
Hyun-Seup Ra; Kang Min Ok; P. Shiv Halasyamani; Journal of the American Chemical Society 125 (2003) 7764–7765; doi:10.1021/ja035314b

data_4113867
_publ_section_title
;
 Combining Second-Order Jahn-Teller Distorted Cations to Create Highly
 Efficient SHG Materials: Synthesis, Characterization, and NLO Properties
 of BaTeM2O9 (M = Mo6+ or W6+)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7764
_journal_page_last               7765
_journal_paper_doi               10.1021/ja035314b
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'Ba Mo2 O9 Te'
_chemical_formula_weight         600.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.841(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.5407(5)
_cell_length_b                   7.4651(7)
_cell_length_c                   8.8448(9)
_cell_measurement_temperature    293.0(2)
_cell_volume                     365.80(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2229
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.3
_exptl_absorpt_coefficient_mu    12.631
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.455
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.219
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.324
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       0.0192(15)
_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   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1375
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+1.1137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                1343
_reflns_number_total             1375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035314bsi20030514_024759.cif
_cod_data_source_block           BaTeMoO
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4113867