Substitutional Mechanism of Ni into the Wide-Band-Gap Semiconductor InTaO4 and Its Implications for Water Splitting Activity in the Wolframite Structure Type
Andrew C. Malingowski; Peter W. Stephens; Ashfia Huq; Qingzhen Huang; Syed Khalid; Peter G. Khalifah; Inorganic Chemistry 51 (2012) 6096–6103; doi:10.1021/ic202715c

data_4329322
_publ_section_title
;
 Substitutional Mechanism of Ni into the Wide-Band-Gap Semiconductor
 InTaO4 and Its Implications for Water Splitting Activity in the
 Wolframite Structure Type
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6096
_journal_page_last               6103
_journal_paper_doi               10.1021/ic202715c
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'In0.94 Ni0.04 O4 Ta1.02'
_chemical_formula_weight         358.91
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_author_name               'Andrew Malingowski'
_audit_creation_date             2011-12-12T14:30
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-12-12T14:30  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.37640(30)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.824528(27)
_cell_length_b                   5.773787(30)
_cell_length_c                   5.155303(25)
_cell_volume                     143.5636(13)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.97
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.697255
_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.
;
_pd_block_id
2011-12-12T14:30|COREFINEMENT3_phase1|Andrew_Malingowski||
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        50.0
_pd_meas_2theta_range_min        5.0
_pd_phase_name                   InTaO4
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        50.00169
_pd_proc_2theta_range_min        5.00169
_pd_proc_info_datetime           2011-12-12T14:30:22
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  3 terms.
 Shifted Chebyshev function of 1st kind
      1:    62.9384     2:    12.2950     3:    7.45564    
;
_pd_proc_ls_prof_R_factor        0.0539
_pd_proc_ls_prof_wR_expected     0.0496
_pd_proc_ls_prof_wR_factor       0.0532
_refine_ls_goodness_of_fit_all   0.91
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.03132
_refine_ls_shift/su_max          0.41
_refine_ls_shift/su_mean         0.04
_reflns_d_resolution_high        0.825
_reflns_d_resolution_low         5.774
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             277
_cod_data_source_file            ic202715c_si_001_2.cif
_cod_data_source_block           COREFINEMENT3_phase_1
_cod_original_cell_volume        143.5640(20)
_cod_database_code               4329322
_cod_database_fobs_code          4329322
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000