Crystal structure refinement of magnesium zinc divanadate, MgZnV2O7, from powder X-ray diffraction data
Hong, Stephanie J.; Li, Jun; Subramanian, Mas A.; Acta Crystallographica Section E Crystallographic Communications 77 (2021) 588–591; doi:10.1107/S2056989021004503

data_2022377
_publ_section_title
;
 Crystal structure refinement of magnesium zinc divanadate, MgZnV2O7, from
 powder X-ray diffraction data
;
_journal_coeditor_code           WM5602
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              588
_journal_page_last               591
_journal_paper_doi               10.1107/S2056989021004503
_journal_volume                  77
_journal_year                    2021
_chemical_formula_analytical     MgZnV2O7
_chemical_formula_iupac          'Mg Zn V2 O7'
_chemical_formula_moiety         'Mg Zn V2 O7'
_chemical_formula_structural     MgZnV2O7
_chemical_formula_sum            'Mg O7 V2 Zn'
_chemical_formula_weight         303.56
_chemical_name_common            'magnesium zinc divanadium oxide'
_chemical_name_systematic
;
Magnesium zinc divanadate
;
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.5748(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            6
_cell_length_a                   10.32882(7)
_cell_length_b                   8.50126(5)
_cell_length_c                   9.30814(6)
_cell_measurement_temperature    298
_cell_volume                     808.193(9)
_computing_cell_refinement
;
GSAS (Larson & Von Dreele, 2000)
;
_computing_data_collection
;
<i>X'Pert Data Collector</i> (PANalytical, 2011)
;
_computing_data_reduction
;
<i>X'Pert HighScore Plus</i> (PANalytical, 2011)
;
_computing_molecular_graphics
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
GSAS (Larson & Von Dreele, 2000)
;
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 2000)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and CRYSTALS (Betteridge <i>et al.</i>,
2003)
;
_diffrn_ambient_temperature      298
_diffrn_detector                 'PIXcel 3D 2x2'
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu k\a~1~'
_diffrn_radiation_wavelength     1.5405
_diffrn_source                   'sealed X-ray tube'
_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_diffrn    3.743
_exptl_crystal_description       powder
_exptl_crystal_F_000             864.0
_pd_block_id
2020-11-15T11:35|MZVO_KA1|Stephanie_Jinhwa_Hong|
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  yellow
_pd_meas_2theta_range_inc        0.01313
_pd_meas_2theta_range_max        119.99101
_pd_meas_2theta_range_min        5.0116
_pd_meas_number_of_points        8758
_pd_meas_scan_method             step
_pd_phase_name                   MgZnV2O7
_pd_proc_2theta_range_inc        0.01313
_pd_proc_2theta_range_max        119.99101
_pd_proc_2theta_range_min        5.0116
_pd_proc_info_datetime           2021-03-28T22:01:26
_pd_proc_info_excluded_regions
;
The background is too high at low angles and there was no Bragg's peaks.
;
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 32 terms.
 Shifted Chebyshev function of 1st kind
      1:    684.144     2:   -705.826     3:    591.845     4:   -383.442
      5:    271.953     6:   -144.446     7:    80.6035     8:   -57.5987
      9:    36.6287    10:   -27.9916    11:    15.1285    12:   -11.9775
     13:    12.8819    14:   -10.6721    15:    7.66251    16:   -8.35018
     17:    1.44025    18:   -5.00721    19:    5.78817    20:   -2.82870
     21:    1.93935    22:   -1.83947    23:    4.15929    24:   0.506732
     25:  -0.182215    26:   0.162584    27:    4.98669    28:   0.850932
     29:  -0.614188    30:   -2.46723    31:    3.10631    32:    3.29784
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.72861  h= 1.000  k= 1.000  l= 1.000
 Prefered orientation correction range: Min=   0.62193, Max=   1.62737
;
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  21 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl.
Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens,  (1999). J. Appl.
Cryst.,32,281-289.
Peak tails are ignored  where the intensity is below 0.0020 times the peak
  Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0545
_pd_proc_ls_prof_wR_expected     0.0423
_pd_proc_ls_prof_wR_factor       0.0763
_pd_proc_number_of_points        8758
_pd_spec_mounting                'dispersed powder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   irregular
_pd_spec_size_axial              24.9
_pd_spec_size_equat              24.9
_pd_spec_size_thick              0.05
_refine_ls_goodness_of_fit_all   1.81
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_reflns_number_total             656
_cod_data_source_file            wm5602sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        808.193(10)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Mg Zn V2 O7'
_cod_database_code               2022377