Synthesis, Structure, and Characterization of Two New Layered Mixed-Metal Phosphates, BaTeMO4(PO4) (M = Nb5+ or Ta5+)
Kang Min Ok; Joseph Orzechowski; P. Shiv Halasyamani; Inorganic Chemistry 43 (2004) 964–968; doi:10.1021/ic0350335

data_4310551
_publ_contact_author_address
;
Department of Chemistry
University of Houston
4800 Calhoun
TX 77204-5003 USA
;
_publ_contact_author_email       psh@uh.edu
_publ_contact_author_fax         1(713)7432787
_publ_contact_author_name        'Halasyamani, P. Shiv'
_publ_contact_author_phone       1(713)7433278
_publ_section_title
;
 Synthesis, Structure, and Characterization of Two New Layered Mixed-Metal
 Phosphates, BaTeMO4(PO4) (M = Nb5+ or Ta5+)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              964
_journal_page_last               968
_journal_paper_doi               10.1021/ic0350335
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Ba Nb O8 P Te'
_chemical_formula_weight         516.82
_chemical_name_systematic
;
 Barium Niobium Tellurium Oxide Phosphate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.7351(9)
_cell_length_b                   7.554(1)
_cell_length_c                   27.455(4)
_cell_measurement_temperature    293.0(2)
_cell_volume                     1396.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            7837
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    11.575
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    4.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.00182(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   0.941
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                1249
_reflns_number_total             1627
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            ic0350335si20031205_123606.cif
_cod_data_source_block           ok130
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Psi-scan' changed to 'psi-scan'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P b c n'
_cod_database_code               4310551