Equilibrium relations in the system TiO2/V2O5/P2O5 and crystal structure of a NASICON-related vanadyl(V) titanium(IV) phosphate
Titlbach, Sven; Hoffbauer, Wilfried; Glaum, Robert; Journal of Solid State Chemistry 196 (2012) 565–573; doi:10.1016/j.jssc.2012.07.022

data_1562913
_publ_section_title
;
 Equilibrium relations in the system TiO2/V2O5/P2O5 and crystal structure
 of a NASICON-related vanadyl(V) titanium(IV) phosphate
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              565
_journal_page_last               573
_journal_paper_doi               10.1016/j.jssc.2012.07.022
_journal_volume                  196
_journal_year                    2012
_chemical_formula_moiety         'O74 P18 Ti12 V2'
_chemical_formula_sum            'O74 P18 Ti12 V2'
_chemical_formula_weight         2418.14
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   8.4438(3)
_cell_length_b                   8.4438(3)
_cell_length_c                   22.2150(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1371.68(9)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            62955
_diffrn_reflns_theta_full        35
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    2.661
_exptl_absorpt_correction_T_max  0.9101
_exptl_absorpt_correction_T_min  0.8408
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        (see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    2.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.0043(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         2066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+2.6958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                1656
_reflns_number_total             2066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-196-565.cif
_cod_data_source_block           1
_cod_database_code               1562913