#------------------------------------------------------------------------------
#$Date: 2019-10-08 10:55:44 +0300 (Tue, 08 Oct 2019) $
#$Revision: 219159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234466.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.
#
data_7234466
loop_
_publ_author_name
'Jian Wang'
'Kathleen Lee'
'Kirill Kovnir'
_publ_section_title
;
 Synthesis, crystal structure, and thermoelectric properties of two new
 barium antimony selenides: Ba2Sb2Se5 and Ba6Sb7Se16.11
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9811
_journal_page_last               9818
_journal_paper_doi               10.1039/C5TC01721A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'Ba2 Sb2 Se5'
_chemical_formula_weight         912.98
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4034(15)
_cell_length_b                   27.567(5)
_cell_length_c                   4.6422(8)
_cell_measurement_temperature    90(2)
_cell_volume                     1075.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            11569
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    29.046
_exptl_absorpt_correction_T_max  0.4761
_exptl_absorpt_correction_T_min  0.2047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS	v2.03	(Bruker	2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.830
_refine_diff_density_min         -2.792
_refine_diff_density_rms         0.349
_refine_ls_extinction_coef       0.00032(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0181P)²+22.7546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                953
_reflns_number_total             1139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-9811.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               7234466
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_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 0.00348(9) 0.29850(3) 0.5000 0.0082(2) Uani 1 2 d S . .
Ba2 Ba 0.34019(9) 0.43613(3) 0.5000 0.0084(2) Uani 1 2 d S . .
Sb1 Sb 0.05807(11) 0.15828(4) 0.0000 0.0118(2) Uani 1 2 d S . .
Sb2 Sb 0.37012(10) 0.05856(3) 0.0000 0.0089(2) Uani 1 2 d S . .
Se1 Se 0.2267(2) 0.10507(7) 0.4095(4) 0.0082(4) Uani 0.50 1 d P . .
Se2 Se 0.39352(18) 0.31734(6) 0.5000 0.0329(5) Uani 1 2 d S . .
Se3 Se 0.11081(16) 0.38306(5) 0.0000 0.0116(3) Uani 1 2 d S . .
Se4 Se 0.22717(17) 0.23383(5) 0.0000 0.0131(3) Uani 1 2 d S . .
Se5 Se 0.0000 0.5000 0.3949(6) 0.0073(5) Uani 0.50 2 d SP . .
Se6 Se 0.0000 0.0000 0.0000 0.0256(6) Uani 1 4 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.0929 2.2259 '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'
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
Se2 Ba1 Se2 115.14(4) . 7_565
Se2 Ba1 Se4 135.65(2) . 7_565
Se2 Ba1 Se4 63.81(3) 7_565 7_565
Se2 Ba1 Se4 135.65(2) . 7_566
Se2 Ba1 Se4 63.81(3) 7_565 7_566
Se4 Ba1 Se4 86.05(4) 7_565 7_566
Se2 Ba1 Se3 68.40(3) . 1_556
Se2 Ba1 Se3 136.88(2) 7_565 1_556
Se4 Ba1 Se3 145.46(4) 7_565 1_556
Se4 Ba1 Se3 83.98(3) 7_566 1_556
Se2 Ba1 Se3 68.40(3) . .
Se2 Ba1 Se3 136.88(2) 7_565 .
Se4 Ba1 Se3 83.98(3) 7_565 .
Se4 Ba1 Se3 145.46(4) 7_566 .
Se3 Ba1 Se3 85.76(4) 1_556 .
Se2 Ba1 Se4 63.03(3) . .
Se2 Ba1 Se4 69.99(3) 7_565 .
Se4 Ba1 Se4 77.251(17) 7_565 .
Se4 Ba1 Se4 133.62(3) 7_566 .
Se3 Ba1 Se4 131.41(4) 1_556 .
Se3 Ba1 Se4 75.72(3) . .
Se2 Ba1 Se4 63.03(3) . 1_556
Se2 Ba1 Se4 69.99(3) 7_565 1_556
Se4 Ba1 Se4 133.62(3) 7_565 1_556
Se4 Ba1 Se4 77.252(17) 7_566 1_556
Se3 Ba1 Se4 75.72(3) 1_556 1_556
Se3 Ba1 Se4 131.41(4) . 1_556
Se4 Ba1 Se4 83.71(4) . 1_556
Se2 Ba1 Se1 121.92(5) . 7_565
Se2 Ba1 Se1 122.42(5) 7_565 7_565
Se4 Ba1 Se1 70.66(4) 7_565 7_565
Se4 Ba1 Se1 80.22(4) 7_566 7_565
Se3 Ba1 Se1 75.08(4) 1_556 7_565
Se3 Ba1 Se1 65.28(4) . 7_565
Se4 Ba1 Se1 131.11(3) . 7_565
Se4 Ba1 Se1 144.61(3) 1_556 7_565
Se2 Ba1 Se1 121.92(5) . 4_456
Se2 Ba1 Se1 122.42(5) 7_565 4_456
Se4 Ba1 Se1 80.22(4) 7_565 4_456
Se4 Ba1 Se1 70.66(4) 7_566 4_456
Se3 Ba1 Se1 65.28(4) 1_556 4_456
Se3 Ba1 Se1 75.08(4) . 4_456
Se4 Ba1 Se1 144.61(3) . 4_456
Se4 Ba1 Se1 131.11(3) 1_556 4_456
Se1 Ba1 Se1 13.57(6) 7_565 4_456
Se2 Ba1 Ba1 90.0 . 1_556
Se2 Ba1 Ba1 90.0 7_565 1_556
Se4 Ba1 Ba1 133.025(19) 7_565 1_556
Se4 Ba1 Ba1 46.98(2) 7_566 1_556
Se3 Ba1 Ba1 47.12(2) 1_556 1_556
Se3 Ba1 Ba1 132.88(2) . 1_556
Se4 Ba1 Ba1 131.858(19) . 1_556
Se4 Ba1 Ba1 48.143(19) 1_556 1_556
Se1 Ba1 Ba1 96.78(3) 7_565 1_556
Se1 Ba1 Ba1 83.22(3) 4_456 1_556
Se2 Ba1 Ba1 90.0 . 1_554
Se2 Ba1 Ba1 90.0 7_565 1_554
Se4 Ba1 Ba1 46.98(2) 7_565 1_554
Se4 Ba1 Ba1 133.02(2) 7_566 1_554
Se3 Ba1 Ba1 132.88(2) 1_556 1_554
Se3 Ba1 Ba1 47.12(2) . 1_554
Se4 Ba1 Ba1 48.142(19) . 1_554
Se4 Ba1 Ba1 131.857(19) 1_556 1_554
Se1 Ba1 Ba1 83.22(3) 7_565 1_554
Se1 Ba1 Ba1 96.78(3) 4_456 1_554
Ba1 Ba1 Ba1 180.00(4) 1_556 1_554
Se6 Ba2 Se6 92.70(2) 3_556 3
Se6 Ba2 Se2 119.14(2) 3_556 .
Se6 Ba2 Se2 119.14(2) 3 .
Se6 Ba2 Se3 168.81(4) 3_556 .
Se6 Ba2 Se3 88.81(2) 3 .
Se2 Ba2 Se3 69.25(3) . .
Se6 Ba2 Se3 88.81(2) 3_556 1_556
Se6 Ba2 Se3 168.81(4) 3 1_556
Se2 Ba2 Se3 69.25(3) . 1_556
Se3 Ba2 Se3 87.61(4) . 1_556
Se6 Ba2 Se5 99.90(4) 3_556 .
Se6 Ba2 Se5 87.93(4) 3 .
Se2 Ba2 Se5 128.93(4) . .
Se3 Ba2 Se5 69.05(4) . .
Se3 Ba2 Se5 80.88(4) 1_556 .
Se6 Ba2 Se5 87.93(4) 3_556 5_566
Se6 Ba2 Se5 99.90(4) 3 5_566
Se2 Ba2 Se5 128.93(4) . 5_566
Se3 Ba2 Se5 80.88(4) . 5_566
Se3 Ba2 Se5 69.06(4) 1_556 5_566
Se5 Ba2 Se5 16.53(9) . 5_566
Se6 Ba2 Se1 72.53(3) 3_556 4_556
Se6 Ba2 Se1 82.83(3) 3 4_556
Se2 Ba2 Se1 63.15(4) . 4_556
Se3 Ba2 Se1 118.66(4) . 4_556
Se3 Ba2 Se1 108.17(4) 1_556 4_556
Se5 Ba2 Se1 167.69(4) . 4_556
Se5 Ba2 Se1 160.41(5) 5_566 4_556
Se6 Ba2 Se1 82.83(3) 3_556 7_665
Se6 Ba2 Se1 72.53(3) 3 7_665
Se2 Ba2 Se1 63.15(4) . 7_665
Se3 Ba2 Se1 108.17(4) . 7_665
Se3 Ba2 Se1 118.66(4) 1_556 7_665
Se5 Ba2 Se1 160.41(5) . 7_665
Se5 Ba2 Se1 167.69(4) 5_566 7_665
Se1 Ba2 Se1 13.93(6) 4_556 7_665
Se6 Ba2 Sb1 126.47(3) 3_556 7_665
Se6 Ba2 Sb1 75.028(19) 3 7_665
Se2 Ba2 Sb1 44.13(2) . 7_665
Se3 Ba2 Sb1 64.60(3) . 7_665
Se3 Ba2 Sb1 112.76(4) 1_556 7_665
Se5 Ba2 Sb1 130.53(4) . 7_665
Se5 Ba2 Sb1 145.02(4) 5_566 7_665
Se1 Ba2 Sb1 54.51(3) 4_556 7_665
Se1 Ba2 Sb1 43.66(3) 7_665 7_665
Se6 Ba2 Sb1 75.028(19) 3_556 7_666
Se6 Ba2 Sb1 126.47(3) 3 7_666
Se2 Ba2 Sb1 44.13(2) . 7_666
Se3 Ba2 Sb1 112.76(4) . 7_666
Se3 Ba2 Sb1 64.59(3) 1_556 7_666
Se5 Ba2 Sb1 145.02(4) . 7_666
Se5 Ba2 Sb1 130.53(4) 5_566 7_666
Se1 Ba2 Sb1 43.66(3) 4_556 7_666
Se1 Ba2 Sb1 54.51(3) 7_665 7_666
Sb1 Ba2 Sb1 72.22(2) 7_665 7_666
Se6 Ba2 Ba2 46.348(12) 3_556 5_666
Se6 Ba2 Ba2 46.348(12) 3 5_666
Se2 Ba2 Ba2 134.87(4) . 5_666
Se3 Ba2 Ba2 134.07(2) . 5_666
Se3 Ba2 Ba2 134.07(2) 1_556 5_666
Se5 Ba2 Ba2 95.65(3) . 5_666
Se5 Ba2 Ba2 95.65(3) 5_566 5_666
Se1 Ba2 Ba2 72.07(4) 4_556 5_666
Se1 Ba2 Ba2 72.07(4) 7_665 5_666
Sb1 Ba2 Ba2 104.09(3) 7_665 5_666
Sb1 Ba2 Ba2 104.09(3) 7_666 5_666
Se4 Sb1 Se2 94.62(4) . 7_564
Se4 Sb1 Se2 94.62(4) . 7_565
Se2 Sb1 Se2 112.96(6) 7_564 7_565
Se4 Sb1 Se1 98.52(5) . .
Se2 Sb1 Se1 161.42(6) 7_564 .
Se2 Sb1 Se1 79.11(5) 7_565 .
Se4 Sb1 Se1 98.52(5) . 6
Se2 Sb1 Se1 79.11(5) 7_564 6
Se2 Sb1 Se1 161.42(6) 7_565 6
Se1 Sb1 Se1 85.97(8) . 6
Se4 Sb1 Ba2 143.884(12) . 7_564
Se2 Sb1 Ba2 55.76(4) 7_564 7_564
Se2 Sb1 Ba2 114.83(4) 7_565 7_564
Se1 Sb1 Ba2 106.88(5) . 7_564
Se1 Sb1 Ba2 59.12(4) 6 7_564
Se4 Sb1 Ba2 143.884(12) . 7_565
Se2 Sb1 Ba2 114.83(4) 7_564 7_565
Se2 Sb1 Ba2 55.76(4) 7_565 7_565
Se1 Sb1 Ba2 59.13(4) . 7_565
Se1 Sb1 Ba2 106.88(5) 6 7_565
Ba2 Sb1 Ba2 72.22(2) 7_564 7_565
Se3 Sb2 Se1 93.21(5) 7_665 6
Se3 Sb2 Se1 93.21(5) 7_665 .
Se1 Sb2 Se1 94.42(8) 6 .
Se3 Sb2 Se5 93.24(3) 7_665 3_545
Se1 Sb2 Se5 89.17(6) 6 3_545
Se1 Sb2 Se5 172.43(6) . 3_545
Se3 Sb2 Se5 93.24(3) 7_665 7_665
Se1 Sb2 Se5 172.43(6) 6 7_665
Se1 Sb2 Se5 89.17(6) . 7_665
Se5 Sb2 Se5 86.51(8) 3_545 7_665
Se1 Se1 Sb2 137.21(4) 6_556 .
Se1 Se1 Sb1 132.99(4) 6_556 .
Sb2 Se1 Sb1 89.80(6) . .
Se1 Se1 Ba2 83.03(3) 6_556 7_565
Sb2 Se1 Ba2 111.27(6) . 7_565
Sb1 Se1 Ba2 77.22(5) . 7_565
Se1 Se1 Ba1 83.22(3) 6_556 7_665
Sb2 Se1 Ba1 98.76(6) . 7_665
Sb1 Se1 Ba1 91.13(5) . 7_665
Ba2 Se1 Ba1 147.48(6) 7_565 7_665
Sb1 Se2 Sb1 112.96(6) 7_666 7_665
Sb1 Se2 Ba2 80.11(4) 7_666 .
Sb1 Se2 Ba2 80.11(4) 7_665 .
Sb1 Se2 Ba1 121.89(3) 7_666 .
Sb1 Se2 Ba1 121.89(3) 7_665 .
Ba2 Se2 Ba1 91.21(4) . .
Sb1 Se2 Ba1 95.38(4) 7_666 7_665
Sb1 Se2 Ba1 95.38(4) 7_665 7_665
Ba2 Se2 Ba1 171.66(6) . 7_665
Ba1 Se2 Ba1 97.13(4) . 7_665
Sb2 Se3 Ba2 100.27(4) 7_565 1_554
Sb2 Se3 Ba2 100.27(4) 7_565 .
Ba2 Se3 Ba2 87.61(4) 1_554 .
Sb2 Se3 Ba1 102.62(4) 7_565 1_554
Ba2 Se3 Ba1 88.80(2) 1_554 1_554
Ba2 Se3 Ba1 157.10(5) . 1_554
Sb2 Se3 Ba1 102.62(4) 7_565 .
Ba2 Se3 Ba1 157.10(5) 1_554 .
Ba2 Se3 Ba1 88.81(2) . .
Ba1 Se3 Ba1 85.76(4) 1_554 .
Sb1 Se4 Ba1 99.69(4) . 7_665
Sb1 Se4 Ba1 99.69(4) . 7_664
Ba1 Se4 Ba1 86.05(4) 7_665 7_664
Sb1 Se4 Ba1 96.82(4) . 1_554
Ba1 Se4 Ba1 163.41(5) 7_665 1_554
Ba1 Se4 Ba1 92.740(18) 7_664 1_554
Sb1 Se4 Ba1 96.82(4) . .
Ba1 Se4 Ba1 92.740(18) 7_665 .
Ba1 Se4 Ba1 163.41(5) 7_664 .
Ba1 Se4 Ba1 83.72(4) 1_554 .
Se5 Se5 Sb2 133.25(4) 5_566 7_565
Se5 Se5 Sb2 133.25(4) 5_566 3
Sb2 Se5 Sb2 93.50(9) 7_565 3
Se5 Se5 Ba2 81.73(4) 5_566 .
Sb2 Se5 Ba2 97.42(4) 7_565 .
Sb2 Se5 Ba2 93.89(3) 3 .
Se5 Se5 Ba2 81.73(4) 5_566 5_566
Sb2 Se5 Ba2 93.89(3) 7_565 5_566
Sb2 Se5 Ba2 97.42(4) 3 5_566
Ba2 Se5 Ba2 163.47(9) . 5_566
Ba2 Se6 Ba2 180.00(2) 7_565 3_545
Ba2 Se6 Ba2 87.31(2) 7_565 3_546
Ba2 Se6 Ba2 92.69(2) 3_545 3_546
Ba2 Se6 Ba2 92.69(2) 7_565 7_564
Ba2 Se6 Ba2 87.31(2) 3_545 7_564
Ba2 Se6 Ba2 180.00(2) 3_546 7_564
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Se2 3.3186(18) .
Ba1 Se2 3.3242(19) 7_565
Ba1 Se4 3.4018(12) 7_565
Ba1 Se4 3.4018(12) 7_566
Ba1 Se3 3.4110(13) 1_556
Ba1 Se3 3.4111(13) .
Ba1 Se4 3.4784(13) .
Ba1 Se4 3.4785(13) 1_556
Ba1 Se1 3.557(2) 7_565
Ba1 Se1 3.557(2) 4_456
Ba1 Ba1 4.6422(8) 1_556
Ba1 Ba1 4.6422(8) 1_554
Ba2 Se6 3.2079(7) 3_556
Ba2 Se6 3.2079(7) 3
Ba2 Se2 3.3052(19) .
Ba2 Se3 3.3531(12) .
Ba2 Se3 3.3531(12) 1_556
Ba2 Se5 3.3926(10) .
Ba2 Se5 3.3926(10) 5_566
Ba2 Se1 3.466(2) 4_556
Ba2 Se1 3.466(2) 7_665
Ba2 Sb1 3.9387(11) 7_665
Ba2 Sb1 3.9387(11) 7_666
Ba2 Ba2 4.4288(17) 5_666
Sb1 Se4 2.5212(18) .
Sb1 Se2 2.7841(10) 7_564
Sb1 Se2 2.7841(10) 7_565
Sb1 Se1 2.7880(19) .
Sb1 Se1 2.7880(19) 6
Sb1 Ba2 3.9387(11) 7_564
Sb1 Ba2 3.9387(11) 7_565
Sb2 Se3 2.5847(17) 7_665
Sb2 Se1 2.5902(18) 6
Sb2 Se1 2.5902(18) .
Sb2 Se5 2.6756(19) 3_545
Sb2 Se5 2.6756(19) 7_665
Se1 Se1 0.840(3) 6_556
Se1 Ba2 3.466(2) 7_565
Se1 Ba1 3.557(2) 7_665
Se2 Sb1 2.7841(10) 7_666
Se2 Sb1 2.7841(10) 7_665
Se2 Ba1 3.3243(19) 7_665
Se3 Sb2 2.5846(17) 7_565
Se3 Ba2 3.3530(12) 1_554
Se3 Ba1 3.4111(13) 1_554
Se4 Ba1 3.4019(12) 7_665
Se4 Ba1 3.4019(12) 7_664
Se4 Ba1 3.4784(13) 1_554
Se5 Se5 0.975(5) 5_566
Se5 Sb2 2.6756(19) 7_565
Se5 Sb2 2.6756(19) 3
Se5 Ba2 3.3927(10) 5_566
Se6 Ba2 3.2080(7) 7_565
Se6 Ba2 3.2080(7) 3_545
Se6 Ba2 3.2080(7) 3_546
Se6 Ba2 3.2080(7) 7_564
