New vanadium tellurites: Syntheses, structures, optical properties of noncentrosymmetric VTeO 4 (OH), centrosymmetric Ba 2 V 4 O 8 (Te 3 O 10 )
Liang, Ming-Li; Marsh, Matthew; Shang, Xian-Xing; Mao, Jiang-Gao; Albrecht-Schmitt, Thomas E.; Kong, Fang; Journal of Solid State Chemistry 249 (2017) 21–26; doi:10.1016/j.jssc.2017.02.016

data_1560484
_publ_section_title
;
 New vanadium tellurites: Syntheses, structures, optical properties of
 noncentrosymmetric VTeO 4 (OH), centrosymmetric Ba 2 V 4 O 8 (Te 3 O 10 )
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              21
_journal_page_last               26
_journal_paper_doi               10.1016/j.jssc.2017.02.016
_journal_volume                  249
_journal_year                    2017
_chemical_formula_sum            'H O5 Te V'
_chemical_formula_weight         259.55
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0445(10)
_cell_length_b                   7.0080(6)
_cell_length_c                   4.9633(5)
_cell_measurement_reflns_used    1361
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3940
_cell_measurement_theta_min      4.6980
_cell_volume                     384.16(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2444
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    9.916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.436
_refine_diff_density_min         -1.764
_refine_diff_density_rms         0.276
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(8)
_refine_ls_extinction_coef       0.0150(19)
_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   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         720
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                698
_reflns_number_total             720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-249-21.cif
_cod_data_source_block           VTeO4(OH)
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               1560484