data_4000425
_journal_name_full 'Chemistry of Materials'
_journal_year    2004
loop_
        _publ_author_name
'Shpanchenko Roman V.'
'Chernaya Victoria V.'
'Tsirlin Alexander A.'
'Chizhov Pavel S.'
'Sklovsky Dmitry E.'
'Antipov Evgeny V.'
'Khlybov Evgeny P.'
'Pomjakushin Vladimir'
'Balagurov Anatoly M.'
'Medvedeva Julia E.'
'Kaul Enrique E.'
'Geibel Christoph'
_chemical_name_systematic    'Lead Vanadium oxide'
_chemical_name_common             'Lead vanadate'
_chemical_formula_moiety          'O3 Pb V'
_chemical_formula_analytical      'O3 Pb V'
_chemical_formula_sum             'O3 Pb V'
_chemical_formula_weight          306.14
_symmetry_cell_setting            'tetragonal'
_symmetry_space_group_name_H-M    'P 4mm'
_symmetry_space_group_name_Hall   'P 4 -2'
loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
     1   x,y,z
     2   -y,x,z
     3   -x,-y,z
     4   y,-x,z
     5   -x,y,z
     6   x,-y,z
     7   -y,-x,z
     8   y,x,z
_cell_length_a                         3.80005(6)
_cell_length_b                         3.80005
_cell_length_c                         4.6703(1)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           67.441(2)
_cell_formula_units_Z                  1
_cell_measurement_temperature          293
_pd_prep_cool_rate                'furnace cooling'
_pd_prep_pressure                 4000000
_pd_prep_temperature              1023
_exptl_absorpt_coefficient_mu     65.536
_exptl_absorpt_correction_type    'none'
_exptl_absorpt_process_details
;   Absorption not refined
;
_exptl_absorpt_correction_T_min   1.00000
_exptl_absorpt_correction_T_max   1.00000
_pd_instr_location
'STADI/P STOE Department of Chemistry, MSU, 119992 Moscow, Russia'
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
'Si external standard'
_diffrn_ambient_temperature       293
_diffrn_source                    "sealed X-Ray tube"
_diffrn_source_target             Cu
_diffrn_source_type               "Cu K\a~1~"
_diffrn_measurement_device_type   "STADI/P STOE"
_diffrn_detector                  PSD
_diffrn_detector_type             "linear PSD"
       # make or model of detector
_pd_meas_scan_method              step       # options are 'step', 'cont',
                                          # 'tof', 'fixed' or
                                          # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;
_pd_proc_info_data_reduction      ?
_diffrn_radiation_monochromator   "Ge  primiry beam"
_pd_instr_dist_src/mono           260
_pd_instr_dist_mono/spec          130
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          130
_pd_proc_ls_special_details
; ?
;
_pd_proc_ls_profile_function
;
 RIETAN-2000 Pseudo-Woight profile function; PPPs applied
;
_pd_proc_ls_background_function
;   RIETAN-2000 Chebyshev polynom with 11 terms.
      0:    1847.86     1:   0.000000     3:    697.417     4:   56.3877
      5:   -129.842     6:    233.883     7:    -165.765    8:   -5.54373
      9:   82.4130     10:    -8.67097
;
_pd_proc_ls_pref_orient_corr
; ?
;
_pd_proc_ls_prof_R_factor         0.026
_pd_proc_ls_prof_wR_factor        0.035
_pd_proc_ls_prof_wR_expected      0.018
_refine_ls_R_I_factor             ?
_refine_ls_R_Fsqd_factor          ?
_refine_ls_R_factor_all           ?
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       sigma
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_parameters      16
_refine_ls_number_restraints      0
_refine_ls_number_constraints     4
_refine_ls_goodness_of_fit_all    1.91
_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?
_refine_ls_shift/su_max           0.01
_refine_ls_shift/su_mean          0.01
_pd_meas_2theta_range_min        15.000
_pd_meas_2theta_range_max        109.990
_pd_meas_2theta_range_inc        0.010
_pd_proc_wavelength              1.54056
_pd_block_diffractogram_id       ?
_pd_proc_info_excluded_regions    ?
loop_
       _atom_site_label
       _atom_site_fract_x
       _atom_site_fract_y
       _atom_site_fract_z
       _atom_site_occupancy
       _atom_site_symmetry_multiplicity
       _atom_site_Wyckoff_symbol
       _atom_site_U_iso_or_equiv
V       0.0          0.0          0.0          1.0    1   a   0.0058(5)
Pb      0.5          0.5          0.5708(3)    1.0    1   b   0.0094(1)
O1      0.5          0.0          -0.1194(9)   1.0    2   c   0.01
O2      0.0          0.0          0.358(1)     1.0    1   a   0.0228(10)