Cationic Ordering, Solid Solution Domain, and Diffuse Reflectance in Fe2WO6 Polymorphs
Caubergh, Stéphane; Matsubara, Nami; Damay, Françoise; Fauth, François; Khalyavin, Dmitry D.; Manuel, Pascal; Mahmoud, Abdelfattah; Poelman, Dirk; Martin, Christine; Vertruyen, Bénédicte; The Journal of Physical Chemistry C 125 (2021) 25907–25916; doi:10.1021/acs.jpcc.1c08314

data_1565524
_publ_section_title
;
 Cationic Ordering, Solid Solution Domain, and Diffuse Reflectance in
 Fe2WO6 Polymorphs
;
_journal_issue                   46
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              25907
_journal_page_last               25916
_journal_paper_doi               10.1021/acs.jpcc.1c08314
_journal_volume                  125
_journal_year                    2021
_chemical_compound_source        Synthesized
_chemical_formula_moiety         'Fe2.67 O8 W1.33'
_chemical_formula_sum            'Fe2.67 O8 W1.33'
_chemical_formula_weight         522.04
_chemical_name_common            Alpha-Fe2WO6
_chemical_name_systematic        'Iron tungsten oxide'
_chemical_properties_physical    semiconductor
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            1
_cell_length_a                   4.58111(5)
_cell_length_b                   5.59297(6)
_cell_length_c                   4.96249(5)
_cell_measurement_temperature    295
_cell_volume                     127.149(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'BL-04 diffractometer, ALBA'
_diffrn_measurement_method       x-ray
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.44304
_diffrn_source                   synchrotron
_diffrn_source_type              'BL-04 (MSPD)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_description       block
_pd_calc_method                  '   Rietveld Refinement'
_pd_instr_location               ' ALBA-CELLS Synchrotron, Barcelona, Spain'
_pd_meas_2theta_range_inc        0.006001
_pd_meas_2theta_range_max        52.14390
_pd_meas_2theta_range_min        0.387900
_pd_meas_number_of_points        3972
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.006001
_pd_proc_2theta_range_max        52.14390
_pd_proc_2theta_range_min        0.38790
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.9849
_pd_proc_ls_prof_wR_expected     0.6578
_pd_proc_ls_prof_wR_factor       8.8243
_pd_proc_number_of_points        8627
_pd_proc_wavelength              0.443040
_pd_spec_mounting                ' Vanadium can'
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   0.27115
_refine_ls_number_parameters     21
_refine_ls_number_reflns         545
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.7481
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         0.0
_cod_data_source_file            jp1c08314_si_002.cif
_cod_data_source_block           ALPHA_SD_295K
_cod_database_code               1565524
_pd_proc_ls_prof_cr_factor       15.4925
_pd_proc_ls_prof_cwr_factor      17.2142
_pd_proc_ls_prof_cwr_expected    1.2832
_pd_proc_ls_prof_chi2            179.9739
_pd_proc_ls_prof_echi2           203.8503