#------------------------------------------------------------------------------
#$Date: 2024-06-01 05:25:41 +0300 (Sat, 01 Jun 2024) $
#$Revision: 292164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571766.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1571766
loop_
_publ_author_name
'Eder, Felix'
'Weil, Matthias'
_publ_section_title
;
Ilmenite-type Na2(Fe2/3Te4/3)O6
;
_journal_issue 5
_journal_name_full IUCrData
_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
;
SHELXT (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
;
(LANA; Koziskova et al., 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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
-1 0 2 1166.71 15.18 0
1 1 -6 5411.72 45.03 0
-1 0 9 5.70 9.78 0
2 0 3 -3.35 7.48 0
-1 0 3 14.24 8.88 0
-1 0 8 5.10 12.59 0
1 0 0 9.77 5.13 0
-1 0 4 2282.53 26.57 0
-1 0 7 310.54 15.51 0
-1 0 5 500.77 15.00 0
-1 0 6 -3.97 9.02 0
-3 1 0 -7.79 12.30 0
1 0 -1 956.05 15.11 0
2 0 0 -18.42 10.27 0
0 0 8 -3.34 10.52 0
0 1 -8 12.42 10.79 0
-2 1 -4 7.89 5.81 0
0 0 7 5.01 8.52 0
3 0 1 2.98 13.61 0
0 0 6 603.24 13.87 0
0 1 -9 -0.78 11.38 0
1 0 -3 0.56 9.61 0
2 0 -3 -3.25 9.88 0
0 0 5 6.10 7.33 0
-2 1 -3 678.34 11.53 0
1 0 -4 2582.33 28.90 0
0 0 3 3982.64 19.48 0
-2 1 -2 1.61 6.24 0
-2 1 5 5.58 11.17 0
1 0 -5 487.72 14.03 0
-2 1 4 10.81 9.97 0
0 0 2 3.87 2.45 0
-2 1 -1 1.46 5.54 0
-2 1 3 6608.97 45.64 0
1 0 -6 -1.32 8.57 0
-2 1 1 -3.08 7.34 0
-2 1 2 2.24 6.53 0
-1 1 9 8.99 9.82 0
-1 1 8 -1.05 7.78 0
1 0 -8 3.26 8.21 0
0 0 -2 1.27 1.64 0
1 0 -9 -5.55 7.84 0
-3 2 0 3.74 6.89 0
0 0 -3 4554.55 16.37 0
-1 1 6 -2.12 5.85 0
0 0 -4 2.73 2.67 0
3 -1 0 0.60 6.76 0
0 0 -5 1.48 3.34 0
1 0 6 0.43 2.91 0
-1 1 5 299.40 8.78 0
0 0 -6 1727.60 14.84 0
0 1 9 5.41 6.15 0
0 0 -7 1.15 5.69 0
2 -1 -5 5.69 8.71 0
2 -1 -4 -6.07 6.43 0
2 -1 -2 -6.95 6.93 0
2 -1 -1 -2.27 6.82 0
-1 1 4 2161.91 22.14 0
-3 2 1 582.69 17.42 0
-2 0 11 89.81 18.23 0
-3 1 7 283.66 20.19 0
-2 0 10 1157.52 28.97 0
-2 0 9 -1.10 14.16 0
-3 1 6 -6.18 14.33 0
-2 1 1 -2.80 7.75 0
-2 0 8 85.24 13.99 0
-3 2 0 12.31 9.12 0
-3 1 5 522.59 20.62 0
-2 0 7 854.11 22.70 0
-2 2 -3 4.80 4.52 0
-3 1 4 1605.51 30.14 0
-2 0 6 2.51 11.02 0
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-4 2 3 1068.77 28.38 0
-2 1 0 6332.83 38.10 0
-3 2 -1 166.61 11.08 0
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-3 1 3 11.77 11.83 0
-1 -1 9 4972.94 45.16 0
-4 2 2 0.75 14.77 0
0 1 -3 1.34 4.64 0
2 -1 3 620.82 12.04 0
-1 -1 8 3.58 10.90 0
-3 1 2 779.82 21.43 0
-2 0 4 2159.00 29.41 0
-4 2 1 -14.90 13.95 0
-1 -1 7 -2.37 9.66 0
-3 2 -2 293.16 12.40 0
-2 0 3 -2.37 8.39 0
-2 1 -1 -0.77 6.73 0
-4 2 0 3807.02 46.04 0
-3 0 6 2164.12 39.79 0
-3 1 1 462.22 16.91 0
-1 -1 6 5544.02 43.55 0
2 -1 4 -2.16 6.66 0
-2 -1 10 931.99 29.53 0
1 0 0 5.99 5.74 0
0 -1 4 2292.69 17.74 0
-3 0 5 3.53 15.92 0
-2 -1 9 11.80 13.69 0
-2 -1 8 40.69 17.34 0
-4 2 -1 -3.89 13.75 0
-3 1 0 -8.39 9.69 0
-1 -1 5 0.11 7.60 0
-3 0 4 1.66 13.31 0
-3 2 -3 3.26 9.37 0
-2 -1 7 339.32 18.85 0
2 -1 5 4.30 7.30 0
-1 2 -4 -0.07 3.88 0
-2 -1 6 -4.33 12.56 0
-2 1 -2 5.75 7.06 0
-2 2 -4 2086.84 14.29 0
-3 1 -1 234.81 14.80 0
-1 -1 4 -14.49 8.87 0
-1 0 0 7.93 6.05 0
-2 -1 5 151.73 17.02 0
-3 0 2 2.95 13.13 0
0 1 -2 1033.33 12.27 0
-4 1 0 -7.73 18.19 0
1 0 1 946.77 14.22 0
-2 -1 4 817.32 24.49 0
0 -1 3 -3.60 5.15 0
-2 0 0 11.51 8.38 0
-1 -1 3 657.81 15.52 0
-3 0 1 -7.34 12.62 0
-3 1 -2 241.93 14.19 0
0 0 10 -8.34 13.72 0
4 -4 13 241.02 39.33 0
1 -1 14 21.09 22.73 0
2 -2 15 4.41 24.53 0
3 -3 15 1261.14 53.16 0
4 -4 14 11.45 35.06 0
0 0 11 -0.56 14.96 0
2 -2 16 351.37 37.07 0
3 -3 16 -23.46 30.96 0
0 0 12 2548.28 43.15 0
1 -1 15 -9.97 20.33 0
2 -2 17 -2.36 32.28 0
1 -1 16 342.09 29.53 0
3 -2 5 145.58 15.96 0
3 -2 6 0.42 14.03 0
3 -2 7 304.81 20.87 0
2 -2 18 -8.73 34.52 0
3 -2 4 908.76 23.09 0
3 -2 9 -4.33 16.04 0
3 -2 10 960.90 34.16 0
4 -3 7 146.35 22.87 0
4 -3 8 1.74 21.83 0
0 0 14 3.80 19.62 0
1 -1 17 0.62 23.11 0
3 -2 11 177.84 26.01 0
4 -3 9 -4.46 18.71 0
4 -3 10 361.78 30.64 0
2 -1 6 5326.45 48.76 0
2 -1 7 -3.57 10.98 0
2 -1 8 6.09 12.19 0
2 -1 9 4950.76 56.84 0
3 -2 12 -20.72 23.08 0
4 -3 11 14.17 26.32 0
0 0 15 2614.48 49.76 0
1 -1 18 0.28 28.39 0
2 -1 5 1.39 8.64 0
3 -2 13 442.13 32.18 0
4 -3 12 11.32 26.72 0
2 -1 4 -10.14 9.41 0
2 -1 11 11.07 15.83 0
3 -2 2 324.71 13.21 0
4 -3 13 353.63 35.28 0
0 0 16 -13.13 21.00 0
1 -1 19 296.85 37.94 0
2 -1 12 1782.34 41.15 0
3 -2 14 11.52 23.29 0
4 -3 14 17.76 33.24 0
2 -1 13 4.74 18.60 0
3 -2 15 -11.87 28.39 0
2 -1 3 716.35 15.63 0
2 -1 14 4.65 19.79 0
3 -2 16 223.42 34.29 0
2 -1 15 768.79 37.29 0
-1 1 8 -3.17 8.27 0
-1 1 9 -4.51 8.49 0
1 0 9 -11.90 12.79 0
1 0 10 1258.44 29.27 0
-1 1 7 357.47 11.54 0
1 0 7 347.53 15.62 0
1 0 8 14.06 10.00 0
2 -1 16 -1.88 21.90 0
1 0 12 9.84 14.29 0
1 0 13 744.71 29.71 0
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1 0 14 0.22 20.27 0
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1 0 5 404.44 12.90 0
1 0 16 492.85 28.43 0
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3 -1 11 111.86 22.44 0
3 -1 12 -9.83 20.63 0
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4 -2 15 575.97 41.02 0
5 -3 12 -7.76 24.76 0
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1 0 19 369.10 34.16 0
3 -1 9 3.47 16.64 0
3 -1 10 1135.46 32.32 0
3 -1 13 426.58 28.12 0
3 -1 14 -2.42 25.25 0
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0 1 11 162.76 13.97 0
0 1 14 -5.23 17.37 0
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1 0 3 0.12 5.64 0
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2 0 12 0.31 19.26 0
2 0 13 249.76 25.05 0
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2 0 15 2.67 22.65 0
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3 -1 5 103.65 13.68 0
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0 1 7 304.67 12.82 0
2 0 7 716.36 20.73 0
3 -1 4 991.90 22.38 0
2 0 6 -8.58 11.23 0
0 1 6 -3.61 7.78 0
1 0 2 1000.61 13.56 0
1 1 13 -7.92 18.49 0
1 1 14 11.35 20.04 0
1 1 15 992.41 34.90 0
4 -1 12 -10.05 23.85 0
4 -1 13 236.99 31.19 0
4 -1 14 -5.74 29.33 0
5 -2 11 30.93 27.99 0
5 -2 12 5.52 24.18 0
1 1 12 509.69 22.79 0
1 1 16 15.44 19.21 0
1 1 17 10.58 26.05 0
3 -1 3 -2.12 9.52 0
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1 1 18 483.49 35.57 0
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3 0 14 -4.46 26.43 0
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4 -1 9 9.63 19.58 0
1 1 9 2406.07 36.87 0
3 0 12 1128.49 37.66 0
3 0 13 1.34 19.57 0
3 0 16 -19.08 24.42 0
4 -1 8 -2.07 19.21 0
0 1 5 508.64 12.75 0
3 0 11 4.46 17.53 0
1 1 8 -1.71 12.03 0
3 0 10 -0.68 16.29 0
4 -1 7 143.39 19.98 0
2 0 4 1861.34 26.20 0
3 0 9 1322.54 34.80 0
1 1 7 20.46 9.65 0
2 1 14 15.67 23.43 0
2 1 15 7.14 24.68 0
2 1 16 364.31 32.49 0
2 1 17 -4.62 29.62 0
3 0 8 2.71 13.91 0
4 -1 6 9.58 13.35 0
2 1 12 -13.25 20.72 0
2 1 13 401.56 26.36 0
2 1 11 42.12 20.23 0
3 0 7 -9.94 12.93 0
1 1 6 9729.09 60.95 0
2 0 3 10.21 9.10 0
0 1 4 2017.40 20.43 0
0 2 13 339.39 20.31 0
2 1 10 743.41 26.95 0
0 2 12 -9.05 15.04 0
2 1 9 -8.37 15.67 0
5 -1 11 6.16 24.17 0
4 -1 4 1026.99 26.94 0
4 0 12 -9.02 26.17 0
5 -1 10 -6.20 25.71 0
4 0 11 15.13 25.10 0
5 -1 9 1004.63 39.40 0
0 2 10 1299.99 28.70 0
1 1 5 -1.48 7.83 0
1 2 17 -7.37 28.01 0
2 1 8 2.13 12.99 0
3 0 5 9.45 13.60 0
1 2 14 0.57 22.01 0
1 2 15 -2.37 19.26 0
3 1 14 -3.51 29.01 0
-1 2 8 -0.20 8.10 0
0 2 9 -10.37 11.42 0
2 0 2 342.49 12.60 0
3 1 13 254.72 28.72 0
4 0 9 7.83 22.23 0
1 2 12 -9.19 19.31 0
3 1 12 -11.87 21.11 0
1 2 11 22.20 17.99 0
3 0 4 0.12 12.24 0
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1 1 4 4.90 9.06 0
2 1 6 2.98 14.20 0
3 1 10 647.17 32.39 0
0 1 3 4.60 4.77 0
0 2 8 58.03 10.89 0
1 2 10 511.30 24.89 0
-1 2 7 -5.63 7.13 0
3 -1 0 -5.05 6.81 0
3 1 9 4.86 20.37 0
1 2 9 10.27 15.41 0
2 2 14 5.18 26.11 0
0 2 7 884.76 20.82 0
2 1 5 455.64 19.21 0
2 2 13 -2.59 21.09 0
3 0 3 2811.30 35.82 0
3 1 8 4.36 20.02 0
4 0 6 -3.87 18.06 0
2 0 1 95.54 8.49 0
2 2 12 770.07 33.84 0
2 2 11 -15.33 21.79 0
3 1 7 108.34 17.76 0
4 0 5 124.16 19.87 0
2 2 10 4.57 19.85 0
4 1 11 2.30 25.53 0
5 0 9 -6.67 26.61 0
-1 2 6 5641.83 36.26 0
0 2 6 -6.86 9.25 0
2 1 4 2044.77 30.96 0
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2 2 9 2376.04 44.36 0
3 1 6 -3.24 14.60 0
5 0 8 1.89 25.38 0
1 3 15 6.34 25.28 0
4 0 4 590.88 22.62 0
1 3 14 12.69 25.63 0
2 2 8 8.69 18.59 0
0 3 11 14.34 17.06 0
1 2 6 3.03 10.56 0
1 3 13 406.60 30.55 0
3 1 5 44.99 14.26 0
3 2 11 19.01 25.64 0
4 1 8 1.23 24.30 0
0 1 2 1238.81 14.11 0
2 1 3 1.52 8.81 0
0 2 5 550.09 14.94 0
0 3 10 4.25 16.06 0
1 1 2 1.10 6.15 0
1 3 12 -3.68 18.08 0
2 2 7 8.55 16.83 0
3 2 10 486.50 32.31 0
4 0 3 0.88 15.25 0
1 3 11 133.42 23.04 0
2 0 0 4.46 6.41 0
3 0 1 2.51 10.05 0
4 1 7 -8.46 18.66 0
1 2 5 549.59 19.36 0
3 1 4 386.37 19.32 0
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-1 2 5 -0.05 6.11 0
0 3 9 1465.53 31.62 0
1 3 10 841.33 32.12 0
4 1 6 2058.54 45.42 0
2 3 12 0.22 26.08 0
3 2 8 45.40 22.85 0
1 3 9 4.10 18.39 0
2 1 2 609.19 17.28 0
0 2 4 2180.64 26.73 0
2 3 11 49.41 26.36 0
3 1 3 7.04 14.62 0
3 2 7 373.63 27.63 0
4 1 5 2.22 19.99 0
1 2 4 1760.16 28.43 0
2 2 5 1.77 12.89 0
1 3 8 16.19 17.65 0
2 3 10 476.38 29.88 0
3 0 0 8145.35 52.34 0
1 1 1 -5.22 7.27 0
3 2 6 -1.79 20.87 0
2 2 4 -7.53 14.09 0
2 3 9 7.65 19.86 0
4 1 4 0.59 16.24 0
1 3 7 202.09 18.11 0
2 1 1 599.30 17.17 0
-1 3 7 373.98 15.61 0
1 2 3 -4.97 10.57 0
2 3 8 39.55 19.22 0
3 2 5 137.05 22.23 0
-1 2 4 -5.30 5.42 0
0 3 6 2147.35 33.59 0
4 1 3 1451.46 35.50 0
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1 3 6 7.47 16.50 0
2 3 7 336.44 26.56 0
1 4 11 -3.35 24.09 0
2 2 3 1052.77 25.68 0
3 2 4 596.83 26.64 0
0 4 10 448.78 26.36 0
4 2 6 -13.79 24.40 0
-1 3 6 -1.41 9.43 0
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2 3 6 0.37 18.72 0
0 3 5 -7.07 11.27 0
0 4 9 0.66 17.06 0
1 2 2 719.70 18.68 0
1 3 5 42.96 13.17 0
4 1 2 -5.37 14.73 0
2 1 0 -5.01 6.76 0
4 2 5 118.60 22.44 0
-1 -2 -1 495.94 12.91 0
0 -2 1 96.10 9.26 0
2 -6 0 0.90 27.55 0
2 -3 3 -16.43 11.29 0
1 -3 2 648.55 20.00 0
3 -6 1 -9.11 25.70 0
3 -4 3 4.71 13.90 0
4 -4 3 16.90 17.46 0
3 -3 3 2863.50 36.96 0
0 -3 0 8441.51 58.32 0
2 -4 2 0.12 14.87 0
5 -6 1 141.39 29.31 0
1 -5 -1 -19.07 18.40 0
4 -5 2 -3.63 20.42 0
2 -6 -2 21.87 22.72 0
2 -5 0 -12.88 19.07 0
2 -3 2 725.15 20.67 0
3 -5 1 38.47 20.54 0
3 -4 2 248.62 17.82 0
4 -6 0 3.71 27.96 0
4 -4 2 374.18 22.79 0
5 -6 0 -14.89 26.97 0
1 -5 -2 2.78 19.86 0
1 -3 1 527.45 17.25 0
3 -6 -1 -10.51 26.79 0
5 -5 1 43.03 20.15 0
2 -4 1 5.62 12.73 0
2 -2 2 250.89 11.36 0
4 -5 1 -9.03 17.82 0
0 -2 0 -1.96 7.44 0
2 -6 -3 0.17 26.74 0
3 -3 2 0.85 11.54 0
0 -3 -1 -5.18 10.20 0
4 -6 -1 110.75 27.87 0
5 -6 -1 75.76 28.66 0
2 -5 -1 75.40 18.15 0
3 -6 -2 -1.27 25.24 0
3 -5 0 3.27 16.83 0
5 -5 0 -11.67 21.34 0
1 -5 -3 912.86 30.46 0
1 -2 1 7.51 7.92 0
3 -4 1 261.69 17.78 0
4 -5 0 2129.52 44.85 0
4 -4 1 264.05 21.18 0
2 -6 -4 193.57 25.73 0
1 -3 0 5.34 10.43 0
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1 0 -20 -2.31 22.92 0
2 -1 -12 557.18 21.24 0
2 -1 -6 9817.80 51.11 0
2 0 -21 6.12 21.28 0
2 -1 -11 -6.12 9.72 0
2 -1 -10 4.66 11.02 0
2 -1 -7 3.20 8.14 0
3 -1 -12 1.00 11.80 0
3 -1 -11 62.30 14.49 0
3 -1 -7 255.73 12.82 0
3 -1 -6 -0.51 6.82 0
3 0 -20 -18.41 22.23 0
4 0 -18 -3.67 27.22 0
-1 0 -12 5.84 9.37 0
0 0 -17 12.83 16.59 0
1 0 -19 242.82 25.66 0
2 -1 -9 2203.64 29.50 0
2 -1 -8 -3.70 7.44 0
2 0 -20 13.94 20.04 0
3 -1 -10 458.55 17.49 0
3 -1 -9 4.51 10.53 0
3 -1 -8 7.44 9.78 0
-1 0 -11 137.69 10.68 0
2 0 -19 390.74 28.20 0
3 0 -19 2.40 21.03 0
4 0 -17 -11.76 23.60 0
-1 0 -10 1347.74 20.59 0
1 0 -18 1.03 19.07 0
3 0 -18 206.84 26.32 0
4 0 -16 134.78 25.42 0
2 0 -18 -7.26 19.58 0
0 0 -15 2563.05 39.30 0
0 1 -21 0.86 21.59 0
1 0 -17 -2.67 17.38 0
1 1 -22 8.25 24.83 0
3 0 -17 -1.84 22.06 0
4 0 -15 -5.00 20.74 0
2 0 -17 -5.80 17.98 0
4 0 -14 7.26 21.57 0
0 0 -14 4.43 12.18 0
1 0 -16 391.73 22.63 0
1 1 -21 369.89 29.88 0
3 0 -16 -5.25 16.83 0
0 1 -20 13.00 20.07 0
2 0 -16 325.94 22.99 0
0 0 -13 -3.97 9.36 0
3 0 -15 1166.43 32.85 0
0 0 -12 2425.11 32.37 0
0 1 -19 379.93 25.27 0
1 1 -20 -11.31 21.32 0
2 0 -15 0.78 16.04 0
3 0 -14 -5.93 17.38 0
3 1 -19 222.12 27.29 0
1 0 -14 13.48 14.01 0
0 0 -11 -0.37 9.32 0
1 1 -19 4.44 19.98 0
2 1 -19 208.30 26.07 0
3 0 -13 -2.00 15.25 0
3 1 -18 1.27 21.65 0
0 1 -18 3.37 16.61 0
1 0 -13 607.58 20.75 0
0 0 -10 2.35 8.00 0
2 0 -13 375.84 17.74 0
2 1 -18 -7.62 21.57 0
3 1 -17 16.58 19.70 0
0 2 -21 -4.29 22.93 0
1 0 -12 -8.59 10.54 0
1 1 -18 145.18 19.20 0
3 0 -11 7.43 13.50 0
-1 1 -15 1.32 12.94 0
0 0 -9 1734.88 22.32 0
0 1 -17 2.81 13.39 0
2 0 -12 4.94 10.32 0
3 0 -10 -12.65 11.49 0
3 1 -16 313.81 26.08 0
1 0 -11 154.48 11.26 0
2 1 -17 1.68 16.58 0
;
_shelx_hkl_checksum 42330
_shelx_res_file
;
TITL last_a.res in R-3
fin.res
created by SHELXL-2018/3 at 10:46:46 on 11-Apr-2023
REM Old TITL eins in R3 #146
REM SHELXT solution in R-3: R1 0.095, Rweak 0.010, Alpha 0.028
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: Na3 Te2 O6
CELL 0.71073 5.2598 5.2598 15.7778 90 90 120
ZERR 2 0.0008 0.0008 0.0032 0 0 0
LATT 3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SFAC Na Fe Te O
UNIT 6 2 4 18
twin 1 0 0 -1 -1 0 0 0 1
L.S. 10
PLAN 10
list 4
fmap 2
acta
temp 26.85
MORE -1
omit 0 0 3
CONF
exyz Te1 Fe1
eadp Te1 Fe1
WGHT 0.044600
BASF 0.45986
FVAR 0.39275
TE1 3 0.000000 0.000000 0.161138 10.22222 0.01006 0.01006 =
0.02121 0.00000 0.00000 0.00503
FE1 2 0.000000 0.000000 0.161138 10.11111 0.01006 0.01006 =
0.02121 0.00000 0.00000 0.00503
NA1 1 0.000000 0.000000 0.361914 10.33333 0.01828 0.01828 =
0.02780 0.00000 0.00000 0.00914
O1 4 0.341133 0.056259 0.096851 11.00000 0.01256 0.01557 =
0.02598 -0.00257 0.00196 0.00684
HKLF 4
REM last_a.res in R-3
REM wR2 = 0.065774, GooF = S = 1.03116, Restrained GooF = 1.03116 for all data
REM R1 = 0.026639 for 383 Fo > 4sig(Fo) and 0.032577 for all 454 data
REM 17 parameters refined using 0 restraints
END
WGHT 0.0446 0.0000
REM Highest difference peak 1.642, deepest hole -1.302, 1-sigma level 0.232
Q1 1 0.0000 0.0000 0.2072 10.33333 0.05 1.64
Q2 1 0.0000 0.0000 0.1207 10.33333 0.05 1.41
Q3 1 0.0825 -0.2321 0.0798 11.00000 0.05 0.66
Q4 1 0.3477 0.2105 0.0851 11.00000 0.05 0.61
Q5 1 -0.1426 -0.0177 0.1638 11.00000 0.05 0.60
Q6 1 0.2776 0.0185 0.0645 11.00000 0.05 0.56
Q7 1 0.0000 0.0000 0.3235 10.33333 0.05 0.56
Q8 1 -0.0175 -0.1397 0.0943 11.00000 0.05 0.48
Q9 1 0.0734 -0.1676 0.4060 11.00000 0.05 0.44
Q10 1 0.3612 0.0757 0.1321 11.00000 0.05 0.40
;
_shelx_res_checksum 7370
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te Te 0.000000 0.000000 0.16114(4) 0.0138(2) Uani d 0.6667 . .
Fe Fe 0.000000 0.000000 0.16114(4) 0.0138(2) Uani d 0.3333 . .
Na Na 0.000000 0.000000 0.3619(2) 0.0215(6) Uani d 1 . .
O O 0.3411(6) 0.0563(7) 0.0969(2) 0.0181(6) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Te 0.0101(2) 0.0101(2) 0.0212(3) 0.00503(11) 0.000 0.000
Fe 0.0101(2) 0.0101(2) 0.0212(3) 0.00503(11) 0.000 0.000
Na 0.0183(9) 0.0183(9) 0.0278(15) 0.0091(4) 0.000 0.000
O 0.0126(14) 0.0156(13) 0.0260(15) 0.0068(11) 0.0020(11) -0.0026(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O Te O . 3 95.42(13) ?
O Te O . 2 95.42(13) ?
O Te O 3 2 95.42(13) ?
O Te O . 15_445 98.82(19) ?
O Te O 3 15_445 79.08(15) ?
O Te O 2 15_445 165.14(16) ?
O Te O . 13 79.08(15) ?
O Te O 3 13 165.15(16) ?
O Te O 2 13 98.82(19) ?
O Te O 15_445 13 88.08(14) ?
O Te O . 14_455 165.14(16) ?
O Te O 3 14_455 98.82(19) ?
O Te O 2 14_455 79.08(15) ?
O Te O 15_445 14_455 88.08(14) ?
O Te O 13 14_455 88.08(14) ?
O Na O 6 5_445 99.80(15) ?
O Na O 6 4_455 99.80(15) ?
O Na O 5_445 4_455 99.80(15) ?
O Na O 6 15_445 98.45(11) ?
O Na O 5_445 15_445 91.78(15) ?
O Na O 4_455 15_445 156.33(16) ?
O Na O 6 13 91.78(15) ?
O Na O 5_445 13 156.34(16) ?
O Na O 4_455 13 98.45(11) ?
O Na O 15_445 13 65.98(14) ?
O Na O 6 14_455 156.34(16) ?
O Na O 5_445 14_455 98.45(11) ?
O Na O 4_455 14_455 91.77(15) ?
O Na O 15_445 14_455 65.98(14) ?
O Na O 13 14_455 65.98(14) ?
Te O Te . 13 100.92(15) ?
Te O Na . 7_544 120.25(14) ?
Te O Na 13 7_544 123.88(14) ?
Te O Na . 13 142.72(16) ?
Te O Na 13 13 87.65(11) ?
Na O Na 7_544 13 81.55(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Te O . 1.951(3) ?
Te O 3 1.951(3) ?
Te O 2 1.951(3) ?
Te O 15_445 1.993(3) ?
Te O 13 1.993(3) ?
Te O 14_455 1.993(3) ?
Na O 6 2.297(3) ?
Na O 5_445 2.297(3) ?
Na O 4_455 2.297(3) ?
Na O 15_445 2.545(4) ?
Na O 13 2.545(4) ?
Na O 14_455 2.545(4) ?