The material described by Ba5In2Sb6 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent In(1), one Sb(2), two equivalent Sb(1), and four equivalent Sb(3) atoms. In the second Ba site, Ba(2) is bonded to two equivalent Sb(1), two equivalent Sb(2), and two equivalent Sb(3) atoms to form a mixture of edge, corner, and face-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles range from 34-54°. In the third Ba site, Ba(3) is bonded to two equivalent Sb(2) and four equivalent Sb(1) atoms to form a mixture of edge, corner, and face-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles range from 36-54°. In(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Sb(1), one Sb(3), and two equivalent Sb(2) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one In(1) atom to form a mixture of distorted edge, corner, and face-sharing SbBa6In pentagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and two equivalent In(1) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), one In(1), and one Sb(3) atom. is represented by the CIF file [CIF]
data_Ba5(InSb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.849
_cell_length_b   13.543
_cell_length_c   15.513
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1018.630
_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  0.500  0.328  0.518  1.0
  Ba  Ba1  1  0.500  0.172  0.018  1.0
  Ba  Ba2  1  0.500  0.587  0.748  1.0
  Ba  Ba3  1  0.500  0.087  0.752  1.0
  Ba  Ba4  1  0.500  0.672  0.482  1.0
  Ba  Ba5  1  0.500  0.828  0.982  1.0
  Ba  Ba6  1  0.500  0.413  0.252  1.0
  Ba  Ba7  1  0.500  0.500  0.000  1.0
  Ba  Ba8  1  0.500  0.000  0.500  1.0
  Ba  Ba9  1  0.500  0.913  0.248  1.0
  In  In10  1  0.000  0.674  0.289  1.0
  In  In11  1  0.000  0.326  0.711  1.0
  In  In12  1  0.000  0.826  0.789  1.0
  In  In13  1  0.000  0.174  0.211  1.0
  Sb  Sb14  1  0.000  0.158  0.597  1.0
  Sb  Sb15  1  0.500  0.837  0.684  1.0
  Sb  Sb16  1  0.500  0.337  0.816  1.0
  Sb  Sb17  1  0.500  0.163  0.316  1.0
  Sb  Sb18  1  0.500  0.663  0.184  1.0
  Sb  Sb19  1  0.000  0.842  0.403  1.0
  Sb  Sb20  1  0.000  0.487  0.408  1.0
  Sb  Sb21  1  0.000  0.013  0.908  1.0
  Sb  Sb22  1  0.000  0.513  0.592  1.0
  Sb  Sb23  1  0.000  0.658  0.903  1.0
  Sb  Sb24  1  0.000  0.987  0.092  1.0
  Sb  Sb25  1  0.000  0.342  0.097  1.0
[/CIF]
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The material described by Ba5In2Sb6 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent In(1), one Sb(2), two equivalent Sb(1), and four equivalent Sb(3) atoms. In the second Ba site, Ba(2) is bonded to two equivalent Sb(1), two equivalent Sb(2), and two equivalent Sb(3) atoms to form a mixture of edge, corner, and face-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles range from 34-54°. In the third Ba site, Ba(3) is bonded to two equivalent Sb(2) and four equivalent Sb(1) atoms to form a mixture of edge, corner, and face-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles range from 36-54°. In(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Sb(1), one Sb(3), and two equivalent Sb(2) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one In(1) atom to form a mixture of distorted edge, corner, and face-sharing SbBa6In pentagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and two equivalent In(1) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), one In(1), and one Sb(3) atom. is represented by the CIF file [CIF]
data_Ba5(InSb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.849
_cell_length_b   13.543
_cell_length_c   15.513
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1018.630
_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  0.500  0.328  0.518  1.0
  Ba  Ba1  1  0.500  0.172  0.018  1.0
  Ba  Ba2  1  0.500  0.587  0.748  1.0
  Ba  Ba3  1  0.500  0.087  0.752  1.0
  Ba  Ba4  1  0.500  0.672  0.482  1.0
  Ba  Ba5  1  0.500  0.828  0.982  1.0
  Ba  Ba6  1  0.500  0.413  0.252  1.0
  Ba  Ba7  1  0.500  0.500  0.000  1.0
  Ba  Ba8  1  0.500  0.000  0.500  1.0
  Ba  Ba9  1  0.500  0.913  0.248  1.0
  In  In10  1  0.000  0.674  0.289  1.0
  In  In11  1  0.000  0.326  0.711  1.0
  In  In12  1  0.000  0.826  0.789  1.0
  In  In13  1  0.000  0.174  0.211  1.0
  Sb  Sb14  1  0.000  0.158  0.597  1.0
  Sb  Sb15  1  0.500  0.837  0.684  1.0
  Sb  Sb16  1  0.500  0.337  0.816  1.0
  Sb  Sb17  1  0.500  0.163  0.316  1.0
  Sb  Sb18  1  0.500  0.663  0.184  1.0
  Sb  Sb19  1  0.000  0.842  0.403  1.0
  Sb  Sb20  1  0.000  0.487  0.408  1.0
  Sb  Sb21  1  0.000  0.013  0.908  1.0
  Sb  Sb22  1  0.000  0.513  0.592  1.0
  Sb  Sb23  1  0.000  0.658  0.903  1.0
  Sb  Sb24  1  0.000  0.987  0.092  1.0
  Sb  Sb25  1  0.000  0.342  0.097  1.0
[/CIF]
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