data_4336636
_publ_section_title
;
 New Polymorph of InVO4: A High-Pressure Structure with Six-Coordinated
 Vanadium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12790
_journal_page_last               12798
_journal_paper_doi               10.1021/ic402043x
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        HP-DAC
_chemical_formula_moiety         InVO4
_chemical_formula_sum            'In O4 V'
_chemical_formula_weight         229.76
_chemical_name_common            'Indium Vanadate'
_chemical_name_systematic        ' InVO4-V'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_author_name               DE
_audit_creation_date             10-2-13
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record             '  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.8(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.714(5)
_cell_length_b                   5.459(6)
_cell_length_c                   4.903(5)
_cell_measurement_temperature    300
_cell_volume                     125.9(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_detector                 CCD
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           monochromatic-beam
_diffrn_radiation_wavelength     0.4246
_diffrn_source                   synchrotron
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.014
_pd_meas_2theta_range_max        11.41
_pd_meas_2theta_range_min        3.458
_pd_meas_number_of_points        569
_pd_phase_name
'from E:/Daniel2013/InVO4/refinemments/gs2/INVO4-IV-8_2GPa.cel'
_pd_proc_2theta_range_inc        0.014
_pd_proc_2theta_range_max        11.41
_pd_proc_2theta_range_min        3.458
_pd_proc_info_datetime           10-2-13
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  3 terms.
 Cosine Fourier series
      1:    7.30114     2:    0.00000     3:   -2.53079    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0632
_pd_proc_ls_prof_wR_factor       0.0879
_pd_proc_number_of_points        569
_refine_ls_goodness_of_fit_all   0.59
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        2.099
_reflns_d_resolution_low         5.459
_reflns_limit_h_max              2
_reflns_limit_h_min              0
_reflns_limit_k_max              2
_reflns_limit_k_min              0
_reflns_limit_l_max              2
_reflns_limit_l_min              -2
_reflns_number_total             17
_[local]_cod_data_source_file    ic402043x_si_002.cif
_[local]_cod_data_source_block   PHASE-V
_cod_original_cell_volume        125.89(2)
_cod_database_code               4336636
_cod_database_fobs_code          4336636
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z+1/2
-1 -x,-y,-z
-2 +x,-y,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
In In 0.5 0.711(1) 0.25 1.0 Uiso 0.08 2
V V 0.0 0.159(1) 0.25 1.0 Uiso 0.08 2
O O1 0.214(2) 0.861(4) 0.492(2) 1.0 Uiso 0.08 4
O O2 0.242(2) 0.407(3) 0.399(3) 1.0 Uiso 0.08 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
In 2.0 0.000 0.000 19.1624 0.54760 18.5596 6.37760 4.29480 25.8499 2.03960
92.8029 4.93910 International_Tables_Vol_C
V 2.0 0.000 0.000 10.2971 6.86570 7.35110 0.43850 2.07030 26.8938 2.05710
102.478 1.21990 International_Tables_Vol_C
O 8.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
