Ag3Fe(VO4)2and AgFeV2O7: Synthesis, Structure, and Electrochemical Characteristics of Two New Silver Iron(III) Vanadates†
Becht, Gregory A.; Vaughey, John T.; Hwu, Shiou-Jyh; Chemistry of Materials 22 (2010) 1149–; doi:10.1021/cm9024342

data_4000937
_publ_section_title
;
 Ag3Fe(VO4)2and AgFeV2O7: Synthesis, Structure, and Electrochemical
 Characteristics of Two New Silver Iron(III) Vanadates&#x2020;
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1149
_journal_paper_doi               10.1021/cm9024342
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'Ag6 Fe2 O16 V4'
_chemical_formula_weight         1218.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.768(2)
_cell_length_b                   5.1552(10)
_cell_length_c                   14.316(3)
_cell_measurement_reflns_used    2843
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3732
_cell_measurement_theta_min      2.8529
_cell_volume                     719.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  molybdenum
_diffrn_measurement_method       dtprofit.ref
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2843
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    11.535
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7814
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.318
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                518
_reflns_number_total             634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9024342_si_002.cif
_cod_data_source_block           cd6692
_cod_original_cell_volume        719.3(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4000937