Ilmenite-type Na2(Fe2/3Te4/3)O6
Eder, Felix; Weil, Matthias; IUCrData 9 (2024) x240482–; doi:10.1107/S2414314624004826

data_1571766
_publ_section_title
;
 Ilmenite-type Na2(Fe2/3Te4/3)O6
;
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x240482
_journal_paper_doi               10.1107/S2414314624004826
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'Na2 Fe0.6666 Te1.3333 O6'
_chemical_formula_moiety         'Fe0.6666 Na2 O6 Te1.3333'
_chemical_formula_sum            'Fe0.6666 Na2 O6 Te1.3333'
_chemical_formula_weight         349.33
_chemical_name_systematic
;
Trisodium iron(III) ditellurium(VI) nonaoxide
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.2598(8)
_cell_length_b                   5.2598(8)
_cell_length_c                   15.778(3)
_cell_measurement_reflns_used    3735
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      31.29
_cell_measurement_theta_min      3.87
_cell_volume                     378.03(11)
_computing_cell_refinement
;
X-AREA (Stoe, 2021)
;
_computing_data_collection
;
X-AREA (Stoe, 2021)
;
_computing_data_reduction
;
X-AREA (Stoe, 2021)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'EIGER2 1M CDTE CCD'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3266
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.298
_diffrn_reflns_theta_min         4.658
_diffrn_source                   Axo_Mo
_exptl_absorpt_coefficient_mu    9.762
_exptl_absorpt_correction_T_max  0.5956
_exptl_absorpt_correction_T_min  0.5192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>LANA</i>; Koziskova <i>et al.</i>, 2016)
;
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    4.604
_exptl_crystal_description       plate
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0446P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                383
_reflns_number_total             454
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4150.cif
_cod_data_source_block           I
_cod_original_cell_volume        378.02(14)
_cod_database_code               1571766
_shelx_hkl_checksum              42330
_shelx_res_checksum              7370