The material structure described by Ba4In2Te2Se5 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent Se(2) and six equivalent Se(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to four equivalent Te(1), one Se(2), and four equivalent Se(1) atoms. In(1) is bonded to two equivalent Te(1) and two equivalent Se(1) atoms to form distorted edge-sharing InTe2Se2 tetrahedra. Te(1) is bonded in a 6-coordinate geometry to four equivalent Ba(2) and two equivalent In(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one In(1) atom to form distorted SeBa5In pentagonal pyramids that share corners with two equivalent Se(2)Ba6 octahedra, corners with six equivalent Se(1)Ba5In pentagonal pyramids, edges with five equivalent Se(1)Ba5In pentagonal pyramids, faces with two equivalent Se(2)Ba6 octahedra, and faces with two equivalent Se(1)Ba5In pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. In the second Se site, Se(2) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form SeBa6 octahedra that share corners with four equivalent Se(2)Ba6 octahedra, corners with eight equivalent Se(1)Ba5In pentagonal pyramids, and faces with eight equivalent Se(1)Ba5In pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. is represented by the CIF file [CIF]
data_Ba4In2Te2Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.762
_cell_length_b   8.762
_cell_length_c   11.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   882.354
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.657  0.157  0.000  1.0
  Ba  Ba1  1  0.343  0.843  0.000  1.0
  Ba  Ba2  1  0.843  0.657  0.000  1.0
  Ba  Ba3  1  0.157  0.343  0.000  1.0
  Ba  Ba4  1  0.500  0.500  0.715  1.0
  Ba  Ba5  1  0.000  0.000  0.715  1.0
  Ba  Ba6  1  0.500  0.500  0.285  1.0
  Ba  Ba7  1  0.000  0.000  0.285  1.0
  In  In8  1  0.500  0.000  0.655  1.0
  In  In9  1  0.000  0.500  0.655  1.0
  In  In10  1  0.500  0.000  0.345  1.0
  In  In11  1  0.000  0.500  0.345  1.0
  Te  Te12  1  0.680  0.180  0.500  1.0
  Te  Te13  1  0.320  0.820  0.500  1.0
  Te  Te14  1  0.820  0.680  0.500  1.0
  Te  Te15  1  0.180  0.320  0.500  1.0
  Se  Se16  1  0.659  0.841  0.802  1.0
  Se  Se17  1  0.341  0.159  0.802  1.0
  Se  Se18  1  0.841  0.341  0.802  1.0
  Se  Se19  1  0.159  0.659  0.802  1.0
  Se  Se20  1  0.341  0.159  0.198  1.0
  Se  Se21  1  0.659  0.841  0.198  1.0
  Se  Se22  1  0.159  0.659  0.198  1.0
  Se  Se23  1  0.841  0.341  0.198  1.0
  Se  Se24  1  0.500  0.500  0.000  1.0
  Se  Se25  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Ba4In2Te2Se5 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent Se(2) and six equivalent Se(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to four equivalent Te(1), one Se(2), and four equivalent Se(1) atoms. In(1) is bonded to two equivalent Te(1) and two equivalent Se(1) atoms to form distorted edge-sharing InTe2Se2 tetrahedra. Te(1) is bonded in a 6-coordinate geometry to four equivalent Ba(2) and two equivalent In(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one In(1) atom to form distorted SeBa5In pentagonal pyramids that share corners with two equivalent Se(2)Ba6 octahedra, corners with six equivalent Se(1)Ba5In pentagonal pyramids, edges with five equivalent Se(1)Ba5In pentagonal pyramids, faces with two equivalent Se(2)Ba6 octahedra, and faces with two equivalent Se(1)Ba5In pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. In the second Se site, Se(2) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form SeBa6 octahedra that share corners with four equivalent Se(2)Ba6 octahedra, corners with eight equivalent Se(1)Ba5In pentagonal pyramids, and faces with eight equivalent Se(1)Ba5In pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. is represented by the CIF file [CIF]
data_Ba4In2Te2Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.762
_cell_length_b   8.762
_cell_length_c   11.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   882.354
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.657  0.157  0.000  1.0
  Ba  Ba1  1  0.343  0.843  0.000  1.0
  Ba  Ba2  1  0.843  0.657  0.000  1.0
  Ba  Ba3  1  0.157  0.343  0.000  1.0
  Ba  Ba4  1  0.500  0.500  0.715  1.0
  Ba  Ba5  1  0.000  0.000  0.715  1.0
  Ba  Ba6  1  0.500  0.500  0.285  1.0
  Ba  Ba7  1  0.000  0.000  0.285  1.0
  In  In8  1  0.500  0.000  0.655  1.0
  In  In9  1  0.000  0.500  0.655  1.0
  In  In10  1  0.500  0.000  0.345  1.0
  In  In11  1  0.000  0.500  0.345  1.0
  Te  Te12  1  0.680  0.180  0.500  1.0
  Te  Te13  1  0.320  0.820  0.500  1.0
  Te  Te14  1  0.820  0.680  0.500  1.0
  Te  Te15  1  0.180  0.320  0.500  1.0
  Se  Se16  1  0.659  0.841  0.802  1.0
  Se  Se17  1  0.341  0.159  0.802  1.0
  Se  Se18  1  0.841  0.341  0.802  1.0
  Se  Se19  1  0.159  0.659  0.802  1.0
  Se  Se20  1  0.341  0.159  0.198  1.0
  Se  Se21  1  0.659  0.841  0.198  1.0
  Se  Se22  1  0.159  0.659  0.198  1.0
  Se  Se23  1  0.841  0.341  0.198  1.0
  Se  Se24  1  0.500  0.500  0.000  1.0
  Se  Se25  1  0.000  0.000  0.000  1.0
[/CIF]
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