Crystal structure of defect scheelite-type Nd2/3[WO4]
Knies, Benjamin; Hartenbach, Ingo; IUCrData 9 (2024) x240175–; doi:10.1107/S2414314624001755

data_1571167
_publ_section_title
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 Crystal structure of defect scheelite-type Nd2/3[WO4]
;
_journal_coeditor_code           WM4207
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x240175
_journal_paper_doi               10.1107/S2414314624001755
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'Nd0.67 [W O4]'
_chemical_formula_moiety         'Nd0.67 W O4'
_chemical_formula_sum            'Nd0.67 O4 W'
_chemical_formula_weight         344.01
_chemical_name_systematic
;
Neodymium(III) <i>ortho</i>-oxidotungstate(VI)
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3048(3)
_cell_length_b                   5.3048(3)
_cell_length_c                   11.4999(9)
_cell_measurement_reflns_used    1393
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.0
_cell_measurement_theta_min      2.85
_cell_volume                     323.62(4)
_computing_cell_refinement
;
DIF4 (Stoe & Cie, 1991)
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_computing_data_collection
;
DIF4 (Stoe & Cie, 1991)
;
_computing_data_reduction
;
REDU4 (Stoe & Cie, 1991)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2201
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.406
_diffrn_reflns_theta_min         4.231
_exptl_absorpt_coefficient_mu    45.975
_exptl_absorpt_correction_T_max  0.0596
_exptl_absorpt_correction_T_min  0.0151
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
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[X-SHAPE (Stoe & Cie, 1997); HABITUS (Herrendorf, 1995)]
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_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    7.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.257
_refine_ls_extinction_coef       0.088(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
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SHELXL (Sheldrick, 2015b)
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_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                231
_reflns_number_total             291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4207.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1571167
_shelx_hkl_checksum              93829
_shelx_res_checksum              2705