New Polymorph of InVO4: A High-Pressure Structure with Six-Coordinated Vanadium
Daniel Errandonea; Oscar Gomis; Braulio García-Domene; Julio Pellicer-Porres; Vasundhara Katari; S. Nagabhusan Achary; Avesh K. Tyagi; Catalin Popescu; Inorganic Chemistry 52 (2013) 12790–12798; doi:10.1021/ic402043x

data_4336635
_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-III'
_chemical_name_systematic        ' InVO4-III'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.738(5)
_cell_length_b                   8.492(8)
_cell_length_c                   6.582(6)
_cell_measurement_temperature    300
_cell_volume                     320.7(5)
_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_char_colour                  Yellow
_pd_meas_2theta_range_inc        0.014
_pd_meas_2theta_range_max        11.34
_pd_meas_2theta_range_min        3.458
_pd_meas_number_of_points        564
_pd_phase_name
'from E:/Daniel2013/InVO4/refinemments/gs1/INVO$STEP.cif'
_pd_proc_2theta_range_inc        0.014
_pd_proc_2theta_range_max        11.3394
_pd_proc_2theta_range_min        3.4574
_pd_proc_info_datetime           10-2-13
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  3 terms.
 Cosine Fourier series
      1:    33.5983     2:   -47.9674     3:    19.4840    
;
_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        0.0496
_pd_proc_ls_prof_wR_factor       0.0740
_pd_proc_number_of_points        564
_refine_ls_goodness_of_fit_all   0.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        2.123
_reflns_d_resolution_low         4.754
_reflns_limit_h_max              2
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              2
_reflns_limit_l_min              0
_reflns_number_total             14
_cod_data_source_file            ic402043x_si_001.cif
_cod_data_source_block           PHASE-III
_cod_original_cell_volume        320.72(2)
_cod_database_code               4336635
_cod_database_fobs_code          4336635