Crystal Structure, Polymorphism and Properties of the New Vanadylphosphate Na4VO(PO4)2
Rodion V. Panin; Roman V. Shpanchenko; Andrey V. Mironov; Yuri A. Velikodny; Evgeny V. Antipov; Joke Hadermann; Vasily A. Tarnopolsky; Andrey B. Yaroslavtsev; Chemistry of Materials  (2004) –; doi:10.1021/cm0351543

data_4000376
_publ_section_title
;
Crystal Structure, Polymorphism and Properties of the New
Vanadylphosphate Na4VO(PO4)2
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0351543
_journal_year                    2004
_chemical_formula_iupac          'Na4 V1 P2 O9'
_chemical_formula_structural     'Na4 (V1 O1)1 (P1 O4)2'
_chemical_formula_sum            'Na4 O9 P2 V'
_chemical_formula_weight         348.8
_chemical_name_common            'Sodium Vanadyl Phosphate'
_chemical_name_systematic
;
Sodium Vanadium 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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.0068(15)
_cell_length_b                   14.5129(8)
_cell_length_c                   7.0231(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.65
_cell_measurement_theta_min      6.58
_cell_volume                     1631.5(2)
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6413
_diffrn_reflns_reduction_process ?
_diffrn_reflns_theta_full        34.06
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   'psi-scan corrections'
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'grass green'
_exptl_crystal_density_diffrn    2.8395(4)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       arbitrary
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.67
_refine_ls_extinction_coef       0.059211
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.71
_refine_ls_goodness_of_fit_ref   1.71
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_constraints    0
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_gt       ?
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.0017
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0405
_reflns_number_gt                2520
_reflns_number_total             3321
_reflns_threshold_expression     I>3\s(I)
_cod_original_sg_symbol_Hall     '-P -2zac;-2xab'
_cod_original_sg_symbol_H-M      'P 21/b 21/c 21/a'
_cod_database_code               4000376