Structural, Optical, and Transport Properties of α- and β-Ag3VO4
Cloet, V.; Raw, A.; Poeppelmeier, K. R.; Trimarchi, G.; Peng, H.; Im, J.; Freeman, A.J.; Perry, N. H.; Mason, T. O.; Zakutayev, A.; Ndione, P. F.; Ginley, D. S.; Perkins, J. D.; Chemistry of Materials 24 (2012) 3346–; doi:10.1021/cm301119c

data_4001678
_publ_section_title
;
 Structural, Optical, and Transport Properties of \a- and \b-Ag3VO4
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_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3346
_journal_paper_doi               10.1021/cm301119c
_journal_volume                  24
_journal_year                    2012
_chemical_formula_moiety         'Ag3 V O4'
_chemical_formula_sum            'Ag3 O4 V'
_chemical_formula_weight         438.55
_chemical_name_common            'Trisilver Vanadate, Beta'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9795(7)
_cell_length_b                   4.9795(7)
_cell_length_c                   9.7271(19)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      4.19
_cell_volume                     241.19(7)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1998)'
_computing_data_collection       'IPDS (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS (Stoe & Cie, 1998)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2009)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      400(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       'profile data from \W scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0103
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            899
_diffrn_reflns_theta_full        26.90
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    13.774
_exptl_absorpt_correction_T_max  0.4780
_exptl_absorpt_correction_T_min  0.3241
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED 32'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    6.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square block'
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.351
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+4.0726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                141
_reflns_number_total             150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm301119c_si_002.cif
_cod_data_source_block           ht2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      I-42m
_cod_database_code               4001678