Silver vanadium diphosphate Ag2VP2O8: Electrochemistry and characterization of reduced material providing mechanistic insights
Takeuchi, Esther S.; Lee, Chia-Ying; Cheng, Po-Jen; Menard, Melissa C.; Marschilok, Amy C.; Takeuchi, Kenneth J.; Journal of Solid State Chemistry 200 (2013) 232–240; doi:10.1016/j.jssc.2013.01.020

data_1562706
_publ_section_title
;
 Silver vanadium diphosphate Ag2VP2O8: Electrochemistry and
 characterization of reduced material providing mechanistic insights
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              232
_journal_page_last               240
_journal_paper_doi               10.1016/j.jssc.2013.01.020
_journal_volume                  200
_journal_year                    2013
_chemical_formula_sum            'Ag2 O8 P2 V'
_chemical_formula_weight         456.62
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.0077(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.73734(6)
_cell_length_b                   13.6060(11)
_cell_length_c                   6.29592(5)
_cell_measurement_temperature    25
_cell_volume                     654.62(5)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      25
_diffrn_detector                 scintillator
_diffrn_measurement_device_type  diffratometer
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_meas      4.633
_exptl_crystal_F_000             844.0
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  green
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        90.0
_pd_meas_2theta_range_min        12.0
_pd_meas_number_of_points        7801
_pd_prep_temperature             25
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        89.94982
_pd_proc_2theta_range_min        11.94982
_pd_proc_info_datetime           2012-08-14T11:40:36
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    41.9135     2:   -9.94967     3:    3.34225     4:   -3.18558    
      5:    3.57949     6:  -0.709020    
;
_pd_proc_ls_peak_cutoff          0.01000
_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.
 #1(GU)   =   13.975 #2(GV)   =    0.000 #3(GW)   =    1.218
 #4(LX)   =    2.807 #5(LY)   =    4.773 #6(trns) =   -1.340
 #7(asym) =   1.1272 #8(shft) =   6.3134 #9(GP)   =    0.000
 #10(stec)=     3.90 #11(ptec)=    -1.19 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0924
_pd_proc_ls_prof_wR_expected     0.0869
_pd_proc_ls_prof_wR_factor       0.1219
_pd_proc_number_of_points        7801
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.41
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.08389
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            JSSC-2013-200-232.cif
_cod_data_source_block           DB3489
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (33 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (48 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        654.624(9)
_cod_database_code               1562706