Synthesis, Structure, and Characterization of New Li± d0-Lone-Pair - Oxides: Noncentrosymmetric Polar Li6(Mo2O5)3(SeO3)6and Centrosymmetric Li2(MO3)(TeO3) (M = Mo6+or W6+)
Sau Doan Nguyen; P. Shiv Halasyamani; Inorganic Chemistry 51 (2012) 9529–9538; doi:10.1021/ic301334c

data_4330276
_publ_contact_author_address
;  
Department of Chemistry  
University of Houston  
Houston, Texas  
77204-5003  
USA  
;
_publ_contact_author_email       psh@uh.edu
_publ_contact_author_fax         1-713-743-0796
_publ_contact_author_name        'P. Shiv Halasyamani'
_publ_contact_author_phone       1-713-743-3278
_publ_section_title
;
 Synthesis, Structure, and Characterization of New Li+- d0-Lone-Pair -
 Oxides: Noncentrosymmetric Polar Li6(Mo2O5)3(SeO3)6and Centrosymmetric
 Li2(MO3)(TeO3) (M = Mo6+or W6+)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9529
_journal_page_last               9538
_journal_paper_doi               10.1021/ic301334c
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Li2 Te W O6'
_chemical_formula_sum            'Li2 O6 Te W'
_chemical_formula_weight         421.33
_chemical_name_systematic
;  
?  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.2510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3950(5)
_cell_length_b                   12.9440(12)
_cell_length_c                   7.0149(7)
_cell_measurement_temperature    293.0(2)
_cell_volume                     488.52(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Siemens area CCD'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3090
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    29.443
_exptl_absorpt_correction_T_max  0.5905
_exptl_absorpt_correction_T_min  0.3855
_exptl_absorpt_correction_type   psi-scanS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    5.729
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.626
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.329
_refine_ls_extinction_coef       0.0261(7)
_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   1.198
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+1.0265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                1191
_reflns_number_total             1208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301334c_si_002_3.cif
_cod_data_source_block           Li2(WO3)(TeO3)
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_formula_sum        'Li2 Te W O6'
_cod_database_code               4330276