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#$Date: 2021-05-20 12:43:05 +0300 (Thu, 20 May 2021) $
#$Revision: 265375 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/27/1562735.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
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data_1562735
loop_
_publ_author_name
'Hao, Wenyu'
'Mei, Dajiang'
'Yin, Wenlong'
'Feng, Kai'
'Yao, Jiyong'
'Wu, Yicheng'
_publ_section_title
;
 Synthesis, structural characterization and optical properties of new
 compounds: Centrosymmetric Ba2GaMQ5 (M=Sb,Bi; Q=Se,Te), Ba2InSbTe5 and
 noncentrosymmetric Ba2InSbSe5
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              81
_journal_page_last               86
_journal_paper_doi               10.1016/j.jssc.2012.09.034
_journal_volume                  198
_journal_year                    2013
_chemical_formula_moiety         .
_chemical_formula_sum            'Ba2 In Sb Te5'
_chemical_formula_weight         1149.25
_chemical_melting_point          .
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.782(3)
_cell_length_b                   4.5732(9)
_cell_length_c                   20.184(4)
_cell_measurement_reflns_used    .
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      .
_cell_measurement_theta_min      .
_cell_volume                     1272.2(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11252
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_exptl_absorpt_coefficient_mu    21.177
_exptl_absorpt_correction_T_max  0.228
_exptl_absorpt_correction_T_min  0.142
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.114
_refine_diff_density_min         -3.159
_refine_diff_density_rms         0.554
_refine_ls_extinction_coef       0.00017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         2056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0414
_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)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                1695
_reflns_number_total             2056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-198-81.cif
_cod_data_source_block           Ba2InSbTe5
_cod_original_cell_volume        1272.2(4)
_cod_database_code               1562735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.45014(6) 0.2500 0.86543(4) 0.01031(18) Uani 1 2 d S . .
Ba2 Ba 0.57313(5) 0.2500 0.62517(4) 0.00946(18) Uani 1 2 d S . .
Sb Sb 0.23147(6) 0.2500 0.53360(4) 0.0095(2) Uani 1 2 d S . .
In In 0.17858(6) 0.2500 0.18182(5) 0.0102(2) Uani 1 2 d S . .
Te1 Te 0.00172(6) 0.2500 0.24401(4) 0.00914(19) Uani 1 2 d S . .
Te2 Te 0.10290(6) 0.2500 0.05134(4) 0.0109(2) Uani 1 2 d S . .
Te3 Te 0.23973(6) 0.2500 0.39372(4) 0.00877(19) Uani 1 2 d S . .
Te4 Te 0.40839(6) 0.2500 0.03685(4) 0.00931(19) Uani 1 2 d S . .
Te5 Te 0.20912(6) 0.2500 0.70712(4) 0.0104(2) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'
Ba Ba -0.3244 2.2819 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Te1 Ba1 Te1 84.01(3) 2 2_565
Te1 Ba1 Te4 137.681(16) 2 1_556
Te1 Ba1 Te4 137.681(16) 2_565 1_556
Te1 Ba1 Te3 79.98(2) 2 2
Te1 Ba1 Te3 134.03(3) 2_565 2
Te4 Ba1 Te3 73.63(2) 1_556 2
Te1 Ba1 Te3 134.03(3) 2 2_565
Te1 Ba1 Te3 79.98(2) 2_565 2_565
Te4 Ba1 Te3 73.63(2) 1_556 2_565
Te3 Ba1 Te3 80.98(3) 2 2_565
Te1 Ba1 Te4 135.56(3) 2 5_666
Te1 Ba1 Te4 82.10(2) 2_565 5_666
Te4 Ba1 Te4 63.11(2) 1_556 5_666
Te3 Ba1 Te4 136.65(3) 2 5_666
Te3 Ba1 Te4 84.32(2) 2_565 5_666
Te1 Ba1 Te4 82.10(2) 2 5_656
Te1 Ba1 Te4 135.56(3) 2_565 5_656
Te4 Ba1 Te4 63.11(2) 1_556 5_656
Te3 Ba1 Te4 84.32(2) 2 5_656
Te3 Ba1 Te4 136.65(3) 2_565 5_656
Te4 Ba1 Te4 79.01(3) 5_666 5_656
Te1 Ba1 Te5 63.14(2) 2 6_657
Te1 Ba1 Te5 63.14(2) 2_565 6_657
Te4 Ba1 Te5 121.75(3) 1_556 6_657
Te3 Ba1 Te5 138.503(16) 2 6_657
Te3 Ba1 Te5 138.503(16) 2_565 6_657
Te4 Ba1 Te5 72.93(2) 5_666 6_657
Te4 Ba1 Te5 72.93(2) 5_656 6_657
Te1 Ba1 Ba1 47.996(15) 2 1_545
Te1 Ba1 Ba1 132.005(15) 2_565 1_545
Te4 Ba1 Ba1 90.0 1_556 1_545
Te3 Ba1 Ba1 49.511(14) 2 1_545
Te3 Ba1 Ba1 130.488(14) 2_565 1_545
Te4 Ba1 Ba1 129.506(14) 5_666 1_545
Te4 Ba1 Ba1 50.494(14) 5_656 1_545
Te5 Ba1 Ba1 90.0 6_657 1_545
Te1 Ba1 Ba1 132.005(15) 2 1_565
Te1 Ba1 Ba1 47.996(16) 2_565 1_565
Te4 Ba1 Ba1 90.0 1_556 1_565
Te3 Ba1 Ba1 130.488(14) 2 1_565
Te3 Ba1 Ba1 49.511(14) 2_565 1_565
Te4 Ba1 Ba1 50.494(14) 5_666 1_565
Te4 Ba1 Ba1 129.506(13) 5_656 1_565
Te5 Ba1 Ba1 90.0 6_657 1_565
Ba1 Ba1 Ba1 179.999(1) 1_545 1_565
Te3 Ba2 Te3 82.50(3) 5_666 5_656
Te3 Ba2 Te1 82.11(2) 5_666 2_565
Te3 Ba2 Te1 137.01(3) 5_656 2_565
Te3 Ba2 Te1 137.01(3) 5_666 2
Te3 Ba2 Te1 82.11(2) 5_656 2
Te1 Ba2 Te1 82.42(3) 2_565 2
Te3 Ba2 Te2 78.79(2) 5_666 6_656
Te3 Ba2 Te2 78.79(2) 5_656 6_656
Te1 Ba2 Te2 136.099(18) 2_565 6_656
Te1 Ba2 Te2 136.099(18) 2 6_656
Te3 Ba2 Te2 149.55(3) 5_666 2
Te3 Ba2 Te2 92.08(2) 5_656 2
Te1 Ba2 Te2 119.81(3) 2_565 2
Te1 Ba2 Te2 70.85(2) 2 2
Te2 Ba2 Te2 70.77(2) 6_656 2
Te3 Ba2 Te2 92.08(2) 5_666 2_565
Te3 Ba2 Te2 149.55(3) 5_656 2_565
Te1 Ba2 Te2 70.85(2) 2_565 2_565
Te1 Ba2 Te2 119.81(3) 2 2_565
Te2 Ba2 Te2 70.77(2) 6_656 2_565
Te2 Ba2 Te2 77.54(3) 2 2_565
Te3 Ba2 Te5 74.69(2) 5_666 6_657
Te3 Ba2 Te5 74.69(2) 5_656 6_657
Te1 Ba2 Te5 62.57(2) 2_565 6_657
Te1 Ba2 Te5 62.57(2) 2 6_657
Te2 Ba2 Te5 144.46(3) 6_656 6_657
Te2 Ba2 Te5 132.75(2) 2 6_657
Te2 Ba2 Te5 132.75(2) 2_565 6_657
Te3 Ba2 Ba2 48.748(14) 5_666 1_565
Te3 Ba2 Ba2 131.252(14) 5_656 1_565
Te1 Ba2 Ba2 48.788(15) 2_565 1_565
Te1 Ba2 Ba2 131.211(15) 2 1_565
Te2 Ba2 Ba2 90.0 6_656 1_565
Te2 Ba2 Ba2 128.768(13) 2 1_565
Te2 Ba2 Ba2 51.232(13) 2_565 1_565
Te5 Ba2 Ba2 90.0 6_657 1_565
Te3 Ba2 Ba2 131.252(14) 5_666 1_545
Te3 Ba2 Ba2 48.748(14) 5_656 1_545
Te1 Ba2 Ba2 131.211(15) 2_565 1_545
Te1 Ba2 Ba2 48.788(14) 2 1_545
Te2 Ba2 Ba2 90.0 6_656 1_545
Te2 Ba2 Ba2 51.232(13) 2 1_545
Te2 Ba2 Ba2 128.768(13) 2_565 1_545
Te5 Ba2 Ba2 90.0 6_657 1_545
Ba2 Ba2 Ba2 180.0 1_565 1_545
Te3 Sb Te4 92.75(3) . 2
Te3 Sb Te4 92.75(3) . 2_565
Te4 Sb Te4 99.70(4) 2 2_565
Te3 Sb Te2 94.69(3) . 2_565
Te4 Sb Te2 171.02(4) 2 2_565
Te4 Sb Te2 84.97(2) 2_565 2_565
Te3 Sb Te2 94.69(3) . 2
Te4 Sb Te2 84.97(2) 2 2
Te4 Sb Te2 171.02(4) 2_565 2
Te2 Sb Te2 89.40(3) 2_565 2
Te1 In Te5 114.00(3) . 2_564
Te1 In Te5 114.00(3) . 2_554
Te5 In Te5 109.04(4) 2_564 2_554
Te1 In Te2 95.64(4) . .
Te5 In Te2 111.84(3) 2_564 .
Te5 In Te2 111.84(3) 2_554 .
In Te1 Ba1 98.96(3) . 2_564
In Te1 Ba1 98.96(3) . 2_554
Ba1 Te1 Ba1 84.01(3) 2_564 2_554
In Te1 Ba2 87.01(3) . 2_554
Ba1 Te1 Ba2 173.88(3) 2_564 2_554
Ba1 Te1 Ba2 96.46(2) 2_554 2_554
In Te1 Ba2 87.01(3) . 2_564
Ba1 Te1 Ba2 96.46(2) 2_564 2_564
Ba1 Te1 Ba2 173.88(3) 2_554 2_564
Ba2 Te1 Ba2 82.42(3) 2_554 2_564
In Te2 Sb 81.01(3) . 2_564
In Te2 Sb 81.01(3) . 2_554
Sb Te2 Sb 89.40(3) 2_564 2_554
In Te2 Ba2 164.96(4) . 6_556
Sb Te2 Ba2 88.33(3) 2_564 6_556
Sb Te2 Ba2 88.33(3) 2_554 6_556
In Te2 Ba2 82.25(3) . 2_554
Sb Te2 Ba2 162.16(3) 2_564 2_554
Sb Te2 Ba2 94.07(2) 2_554 2_554
Ba2 Te2 Ba2 109.24(2) 6_556 2_554
In Te2 Ba2 82.25(3) . 2_564
Sb Te2 Ba2 94.07(2) 2_564 2_564
Sb Te2 Ba2 162.16(3) 2_554 2_564
Ba2 Te2 Ba2 109.24(2) 6_556 2_564
Ba2 Te2 Ba2 77.54(3) 2_554 2_564
Sb Te3 Ba2 98.04(3) . 5_666
Sb Te3 Ba2 98.04(3) . 5_656
Ba2 Te3 Ba2 82.50(3) 5_666 5_656
Sb Te3 Ba1 97.59(3) . 2_554
Ba2 Te3 Ba1 164.35(4) 5_666 2_554
Ba2 Te3 Ba1 96.12(2) 5_656 2_554
Sb Te3 Ba1 97.59(3) . 2_564
Ba2 Te3 Ba1 96.12(2) 5_666 2_564
Ba2 Te3 Ba1 164.35(4) 5_656 2_564
Ba1 Te3 Ba1 80.98(3) 2_554 2_564
Sb Te4 Sb 99.70(4) 2_554 2_564
Sb Te4 Ba1 94.82(3) 2_554 1_554
Sb Te4 Ba1 94.82(3) 2_564 1_554
Sb Te4 Ba1 147.98(4) 2_554 5_666
Sb Te4 Ba1 82.84(2) 2_564 5_666
Ba1 Te4 Ba1 116.89(2) 1_554 5_666
Sb Te4 Ba1 82.84(2) 2_554 5_656
Sb Te4 Ba1 147.98(4) 2_564 5_656
Ba1 Te4 Ba1 116.89(2) 1_554 5_656
Ba1 Te4 Ba1 79.01(3) 5_666 5_656
In Te5 In 109.04(4) 2_565 2
In Te5 Ba1 116.16(3) 2_565 6_557
In Te5 Ba1 116.16(3) 2 6_557
In Te5 Ba2 115.22(3) 2_565 6_557
In Te5 Ba2 115.22(3) 2 6_557
Ba1 Te5 Ba2 83.34(3) 6_557 6_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Te1 3.4170(10) 2
Ba1 Te1 3.4170(10) 2_565
Ba1 Te4 3.5076(14) 1_556
Ba1 Te3 3.5216(10) 2
Ba1 Te3 3.5216(10) 2_565
Ba1 Te4 3.5944(10) 5_666
Ba1 Te4 3.5944(10) 5_656
Ba1 Te5 3.8579(14) 6_657
Ba1 Ba1 4.5732(9) 1_545
Ba1 Ba1 4.5732(9) 1_565
Ba2 Te3 3.4678(10) 5_666
Ba2 Te3 3.4678(10) 5_656
Ba2 Te1 3.4707(10) 2_565
Ba2 Te1 3.4707(10) 2
Ba2 Te2 3.5863(14) 6_656
Ba2 Te2 3.6517(10) 2
Ba2 Te2 3.6517(10) 2_565
Ba2 Te5 3.8693(14) 6_657
Ba2 Ba2 4.5732(9) 1_565
Ba2 Ba2 4.5732(9) 1_545
Sb Te3 2.8257(14) .
Sb Te4 2.9914(9) 2
Sb Te4 2.9914(9) 2_565
Sb Te2 3.2508(10) 2_565
Sb Te2 3.2508(10) 2
In Te1 2.7417(13) .
In Te5 2.8080(8) 2_564
In Te5 2.8080(8) 2_554
In Te2 2.8328(14) .
Te1 Ba1 3.4170(10) 2_564
Te1 Ba1 3.4170(10) 2_554
Te1 Ba2 3.4707(10) 2_554
Te1 Ba2 3.4707(10) 2_564
Te2 Sb 3.2507(9) 2_564
Te2 Sb 3.2507(9) 2_554
Te2 Ba2 3.5863(14) 6_556
Te2 Ba2 3.6517(10) 2_554
Te2 Ba2 3.6517(10) 2_564
Te3 Ba2 3.4678(10) 5_666
Te3 Ba2 3.4678(10) 5_656
Te3 Ba1 3.5216(10) 2_554
Te3 Ba1 3.5216(10) 2_564
Te4 Sb 2.9914(9) 2_554
Te4 Sb 2.9914(9) 2_564
Te4 Ba1 3.5075(14) 1_554
Te4 Ba1 3.5944(10) 5_666
Te4 Ba1 3.5944(10) 5_656
Te5 In 2.8080(8) 2_565
Te5 In 2.8080(8) 2
Te5 Ba1 3.8580(14) 6_557
Te5 Ba2 3.8693(14) 6_557
