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_4000938
_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            'Ag Fe O7 V2'
_chemical_formula_weight         377.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.07(3)
_cell_angle_beta                 89.48(3)
_cell_angle_gamma                78.98(3)
_cell_formula_units_Z            2
_cell_length_a                   5.6027(11)
_cell_length_b                   7.4851(15)
_cell_length_c                   7.6437(15)
_cell_measurement_reflns_used    2315
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.95
_cell_volume                     284.40(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2315
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    9.055
_exptl_absorpt_correction_T_max  0.7729
_exptl_absorpt_correction_T_min  0.7134
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.614
_refine_diff_density_min         -2.357
_refine_diff_density_rms         0.665
_refine_ls_extinction_coef       0.033(8)
_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   1.139
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0885
_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^)+(0.1293P)^2^+40.3542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2810
_refine_ls_wR_factor_ref         0.2836
_reflns_number_gt                888
_reflns_number_total             988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9024342_si_002.cif
_cod_data_source_block           cd6610
_cod_original_cell_volume        284.41(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000938