#------------------------------------------------------------------------------
#$Date: 2025-08-19 14:52:15 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/89/2218900.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_2218900
loop_
_publ_author_name
'Zavodnik, Valery E.'
'Ivanov, Sergey A.'
'Stash, Adam I.'
_publ_section_title
;
 The δ-phase of SrTeO₃ at 780K
;
_journal_coeditor_code           BR2075
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i52
_journal_paper_doi               10.1107/S1600536808020151
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Sr Te O3'
_chemical_formula_moiety         'O3 Te , Sr'
_chemical_formula_structural     'Sr Te O3'
_chemical_formula_sum            'O3 Sr Te'
_chemical_formula_weight         263.22
_chemical_name_systematic
;
strontium tellurate(VI)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   28.438(6)
_cell_length_b                   5.9500(10)
_cell_length_c                   15.550(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    780(2)
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      12.3
_cell_volume                     2220.3(10)
_computing_cell_refinement       'CAD-4-PC (Enraf--Nonius, 1993)'
_computing_data_collection       'CAD-4-PC (Enraf--Nonius, 1993)'
_computing_data_reduction        'CAD-4-PC (Enraf--Nonius, 1993)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material
'CIFTAB97 (Sheldrick, 2008) and SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      780(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Enraf--Nonius CAD-4 with high-temperature device'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  \b-filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.3331
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1681
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.1130
_exptl_absorpt_correction_T_max  0.4748
_exptl_absorpt_correction_T_min  0.1692
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.222
_refine_diff_density_min         -1.122
_refine_ls_extinction_coef       0.00009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.782
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.782
_refine_ls_R_factor_all          0.2023
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0453P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                538
_reflns_number_total             1611
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2075.cif
_cod_data_source_block           I
_cod_original_cell_volume        2220.3(8)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2218900
_cod_database_fobs_code          2218900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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_refinement_flags
_atom_site_occupancy
Te Te1 -0.01963(9) 0.5000 0.1468(2) 0.0530(8) Uani d S 1
Te Te2 0.49464(8) 0.5000 0.65585(18) 0.0423(7) Uani d S 1
Te Te3 0.11483(9) 0.0000 0.2806(2) 0.0396(6) Uani d S 1
Te Te4 0.35697(9) 0.0000 0.2329(2) 0.0566(8) Uani d S 1
Te Te5 0.14971(9) 1.0000 -0.00115(19) 0.0548(8) Uani d S 1
Te Te6 0.26235(9) 0.5000 0.41676(19) 0.0345(7) Uani d S 1
Sr Sr1 0.12254(12) 0.5000 0.4219(3) 0.0458(10) Uani d S 1
Sr Sr2 0.24767(12) 0.5000 0.1092(3) 0.0437(10) Uani d S 1
Sr Sr3 0.24223(13) 0.0000 0.2740(3) 0.0507(11) Uani d S 1
Sr Sr4 0.37724(11) 0.5000 0.3964(3) 0.0479(11) Uani d S 1
Sr Sr5 0.12358(13) 0.5000 0.1520(3) 0.0501(11) Uani d S 1
Sr Sr6 0.0000 0.0000 0.0000 0.070(2) Uani d S 1
Sr Sr7 0.5000 1.0000 0.5000 0.0588(18) Uani d S 1
O O11 0.0554(10) 0.5000 0.223(2) 0.097(9) Uiso d S 1
O O12 -0.0384(15) 0.317(7) 0.050(3) 0.277(19) Uiso d . 1
O O21 0.4492(5) 0.724(3) 0.5733(11) 0.071(5) Uiso d . 1
O O22 0.5456(15) 0.5000 0.629(3) 0.158(14) Uiso d S 1
O O31 0.1641(7) 0.231(4) 0.3268(14) 0.100(6) Uiso d . 1
O O32 0.0981(11) 0.0000 0.148(2) 0.100(9) Uiso d S 1
O O41 0.3148(5) -0.225(3) 0.2374(10) 0.071(5) Uiso d . 1
O O42 0.4029(12) 0.0000 0.373(2) 0.112(9) Uiso d S 1
O O51 0.1756(6) 0.761(3) 0.0923(11) 0.078(5) Uiso d . 1
O O52 0.2055(17) 1.0000 -0.017(4) 0.197(18) Uiso d S 1
O O61 0.2317(7) 0.5000 0.2770(15) 0.056(6) Uiso d S 1
O O62 0.3118(5) 0.737(3) 0.4416(11) 0.066(5) Uiso d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 2 9 0.1300
-2 0 1 0.0010
4 0 -3 0.0010
0 2 -1 0.0010
0 -2 1 0.1000
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
O12 Te1 O12 . 6_565 79(3)
O12 Te1 O11 . . 106.2(14)
O22 Te2 O21 . . 101.7(10)
O21 Te2 O21 6_565 . 94.1(10)
O31 Te3 O31 . 6 98.7(12)
O31 Te3 O32 . . 97.1(8)
O41 Te4 O41 . 6 94.4(11)
O41 Te4 O42 . . 91.1(8)
O52 Te5 O51 . . 95.8(11)
O51 Te5 O51 6_575 . 98.4(10)
O61 Te6 O62 . . 94.0(6)
O62 Te6 O62 . 6_565 97.3(9)
O62 Sr1 O62 7_566 4_546 77.9(8)
O62 Sr1 O11 4_546 . 138.1(5)
O62 Sr1 O21 7_566 4_546 127.0(5)
O11 Sr1 O21 . 4_546 87.1(6)
O62 Sr1 O21 7_566 7_566 79.8(5)
O21 Sr1 O21 4_546 7_566 76.6(7)
O62 Sr1 O31 7_566 6_565 76.0(5)
O62 Sr1 O31 4_546 6_565 117.9(5)
O11 Sr1 O31 . 6_565 68.1(6)
O21 Sr1 O31 4_546 6_565 155.2(5)
O21 Sr1 O31 7_566 6_565 102.0(5)
O62 Sr1 O31 7_566 . 117.9(5)
O62 Sr1 O31 4_546 . 76.0(5)
O11 Sr1 O31 . . 68.1(6)
O21 Sr1 O31 4_546 . 102.0(5)
O21 Sr1 O31 7_566 . 155.2(5)
O31 Sr1 O31 6_565 . 68.7(8)
O52 Sr2 O51 7_565 . 128.6(7)
O51 Sr2 O51 6_565 . 77.9(8)
O52 Sr2 O41 7_565 1_565 92.5(8)
O51 Sr2 O41 6_565 1_565 137.2(5)
O51 Sr2 O41 . 1_565 84.7(6)
O41 Sr2 O41 1_565 6 82.1(8)
O52 Sr2 O61 7_565 . 160.0(10)
O51 Sr2 O61 . . 64.6(5)
O41 Sr2 O61 1_565 . 72.6(4)
O62 Sr3 O62 6_565 1_545 69.0(7)
O62 Sr3 O41 6_565 6 71.6(4)
O62 Sr3 O41 1_545 6 103.4(4)
O41 Sr3 O41 6 . 57.9(7)
O62 Sr3 O51 6_565 1_545 173.7(5)
O62 Sr3 O51 1_545 1_545 114.8(6)
O41 Sr3 O51 6 1_545 102.3(5)
O41 Sr3 O51 . 1_545 73.9(5)
O62 Sr3 O51 6_565 6_565 114.8(6)
O62 Sr3 O51 1_545 6_565 173.7(5)
O41 Sr3 O51 6 6_565 73.9(5)
O41 Sr3 O51 . 6_565 102.3(5)
O51 Sr3 O51 1_545 6_565 61.0(8)
O62 Sr3 O61 6_565 1_545 125.1(5)
O62 Sr3 O61 1_545 1_545 56.6(5)
O41 Sr3 O61 6 1_545 125.2(6)
O41 Sr3 O61 . 1_545 67.3(5)
O51 Sr3 O61 1_545 1_545 59.5(5)
O51 Sr3 O61 6_565 1_545 120.1(5)
O62 Sr3 O61 6_565 . 56.6(5)
O62 Sr3 O61 1_545 . 125.1(5)
O41 Sr3 O61 6 . 67.3(5)
O41 Sr3 O61 . . 125.2(6)
O51 Sr3 O61 1_545 . 120.1(5)
O51 Sr3 O61 6_565 . 59.5(5)
O61 Sr3 O61 1_545 . 167.5(8)
O62 Sr3 O31 6_565 . 75.4(4)
O62 Sr3 O31 1_545 . 104.8(5)
O41 Sr3 O31 6 . 124.4(6)
O41 Sr3 O31 . . 176.4(5)
O51 Sr3 O31 1_545 . 107.6(5)
O51 Sr3 O31 6_565 . 81.2(5)
O61 Sr3 O31 1_545 . 110.4(6)
O61 Sr3 O31 . . 57.2(5)
O62 Sr3 O31 6_565 6 104.8(5)
O62 Sr3 O31 1_545 6 75.4(4)
O41 Sr3 O31 6 6 176.4(5)
O41 Sr3 O31 . 6 124.4(6)
O51 Sr3 O31 1_545 6 81.2(5)
O51 Sr3 O31 6_565 6 107.6(5)
O61 Sr3 O31 1_545 6 57.2(5)
O61 Sr3 O31 . 6 110.4(6)
O31 Sr3 O31 . 6 53.2(8)
O22 Sr4 O41 5_666 6 93.3(8)
O41 Sr4 O41 6 1_565 75.0(7)
O22 Sr4 O62 5_666 6_565 148.0(4)
O41 Sr4 O62 6 6_565 73.4(5)
O41 Sr4 O62 1_565 6_565 110.4(5)
O22 Sr4 O62 5_666 . 148.0(4)
O41 Sr4 O62 6 . 110.4(5)
O41 Sr4 O62 1_565 . 73.4(5)
O62 Sr4 O62 6_565 . 62.7(8)
O22 Sr4 O21 5_666 . 84.9(8)
O41 Sr4 O21 6 . 171.5(5)
O41 Sr4 O21 1_565 . 113.3(6)
O62 Sr4 O21 6_565 . 103.9(5)
O62 Sr4 O21 . . 74.5(4)
O22 Sr4 O21 5_666 6_565 84.9(8)
O41 Sr4 O21 6 6_565 113.3(6)
O41 Sr4 O21 1_565 6_565 171.5(5)
O62 Sr4 O21 6_565 6_565 74.5(4)
O62 Sr4 O21 . 6_565 103.9(5)
O21 Sr4 O21 . 6_565 58.3(7)
O22 Sr4 O42 5_666 1_565 72.1(5)
O41 Sr4 O42 6 1_565 123.4(7)
O41 Sr4 O42 1_565 1_565 52.7(6)
O62 Sr4 O42 6_565 1_565 139.5(6)
O62 Sr4 O42 . 1_565 76.8(7)
O21 Sr4 O42 . 1_565 63.9(7)
O21 Sr4 O42 6_565 1_565 119.0(7)
O22 Sr4 O42 5_666 . 72.1(5)
O41 Sr4 O42 6 . 52.7(6)
O41 Sr4 O42 1_565 . 123.4(7)
O62 Sr4 O42 6_565 . 76.8(7)
O62 Sr4 O42 . . 139.5(6)
O21 Sr4 O42 . . 119.0(7)
O21 Sr4 O42 6_565 . 63.9(7)
O42 Sr4 O42 1_565 . 143.6(11)
O61 Sr5 O51 . . 66.6(5)
O51 Sr5 O51 . 6_565 72.2(8)
O61 Sr5 O11 . . 120.9(7)
O51 Sr5 O11 . . 143.9(4)
O61 Sr5 O31 . 6_565 64.7(5)
O51 Sr5 O31 . 6_565 89.4(6)
O51 Sr5 O31 6_565 6_565 131.2(5)
O11 Sr5 O31 . 6_565 67.5(6)
O61 Sr5 O31 . . 64.7(5)
O51 Sr5 O31 . . 131.2(5)
O51 Sr5 O31 6_565 . 89.4(6)
O11 Sr5 O31 . . 67.5(6)
O31 Sr5 O31 6_565 . 69.3(9)
O61 Sr5 O12 . 2 139.2(9)
O51 Sr5 O12 . 2 98.0(10)
O51 Sr5 O12 6_565 2 72.8(9)
O11 Sr5 O12 . 2 94.2(9)
O31 Sr5 O12 6_565 2 155.8(9)
O31 Sr5 O12 . 2 119.6(10)
O61 Sr5 O12 . 5_565 139.2(9)
O51 Sr5 O12 . 5_565 72.8(9)
O51 Sr5 O12 6_565 5_565 98.0(10)
O11 Sr5 O12 . 5_565 94.2(9)
O31 Sr5 O12 6_565 5_565 119.6(10)
O31 Sr5 O12 . 5_565 155.8(9)
O12 Sr5 O12 2 5_565 43.2(17)
O61 Sr5 O32 . . 100.8(5)
O51 Sr5 O32 . . 137.6(7)
O51 Sr5 O32 6_565 . 65.8(6)
O11 Sr5 O32 . . 78.1(5)
O31 Sr5 O32 6_565 . 122.9(7)
O31 Sr5 O32 . . 55.7(7)
O12 Sr5 O32 2 . 64.5(10)
O12 Sr5 O32 5_565 . 106.6(11)
O61 Sr5 O32 . 1_565 100.8(5)
O51 Sr5 O32 . 1_565 65.8(6)
O51 Sr5 O32 6_565 1_565 137.6(7)
O11 Sr5 O32 . 1_565 78.1(5)
O31 Sr5 O32 6_565 1_565 55.7(7)
O31 Sr5 O32 . 1_565 122.9(7)
O12 Sr5 O32 2 1_565 106.6(10)
O12 Sr5 O32 5_565 1_565 64.5(10)
O32 Sr5 O32 . 1_565 153.8(10)
O32 Sr6 O32 . 5 180.0(11)
O32 Sr6 O12 . 5 80.0(9)
O32 Sr6 O12 . 6 100.0(9)
O32 Sr6 O12 5 6 80.0(9)
O12 Sr6 O12 5 6 82(2)
O12 Sr6 O12 5 2 98(2)
O12 Sr6 O12 6 2 180(2)
O32 Sr6 O12 . . 100.0(9)
O42 Sr7 O42 5_666 1_565 180.0(11)
O42 Sr7 O21 5_666 5_676 73.6(7)
O42 Sr7 O21 1_565 5_676 106.4(7)
O21 Sr7 O21 5_676 2_656 71.8(7)
O21 Sr7 O21 2_656 . 108.2(7)
O21 Sr7 O21 2_656 6_575 180.0(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Te1 O12 . 1.70(5)
Te1 O11 . 1.80(2)
Te2 O22 . 1.71(4)
Te2 O21 . 1.820(16)
Te3 O31 . 1.82(2)
Te3 O32 . 1.85(3)
Te4 O41 . 1.822(17)
Te4 O42 . 1.84(3)
Te5 O52 . 1.73(4)
Te5 O51 . 1.879(18)
Te6 O61 . 1.86(2)
Te6 O62 . 1.880(16)
Sr1 O62 4_546 2.487(15)
Sr1 O11 . 2.62(3)
Sr1 O21 4_546 2.651(17)
Sr1 O31 . 2.83(2)
Sr2 O52 7_565 2.42(5)
Sr2 O51 . 2.469(17)
Sr2 O41 6 2.493(16)
Sr2 O61 . 2.88(2)
Sr3 O62 1_545 2.759(16)
Sr3 O41 . 2.763(16)
Sr3 O51 1_545 2.801(16)
Sr3 O61 . 2.993(2)
Sr3 O31 . 3.08(2)
Sr4 O22 5_666 2.43(4)
Sr4 O41 6 2.690(16)
Sr4 O62 . 2.712(15)
Sr4 O21 . 2.736(15)
Sr4 O42 . 3.132(10)
Sr5 O61 . 2.612(18)
Sr5 O51 . 2.635(18)
Sr5 O11 . 2.69(3)
Sr5 O31 . 2.811(19)
Sr5 O12 2 2.95(4)
Sr5 O32 . 3.054(6)
Sr6 O32 . 2.49(3)
Sr6 O12 . 2.50(5)
Sr7 O42 1_565 2.38(3)
Sr7 O21 . 2.802(17)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139074975
