The material structure described by Ba2BiInS5 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(2), one S(5), two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(4), one S(5), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In(1) is bonded to one S(2), one S(3), and two equivalent S(5) atoms to form corner-sharing InS4 tetrahedra. Bi(1) is bonded in a 6-coordinate geometry to one S(1), one S(5), two equivalent S(2), and two equivalent S(4) atoms. There are five inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Bi(1) atom to form SBa4Bi square pyramids that share corners with two equivalent S(2)Ba3InBi2 octahedra, corners with four equivalent S(3)Ba4In square pyramids, corners with two equivalent S(4)Ba3Bi2 trigonal bipyramids, edges with three equivalent S(2)Ba3InBi2 octahedra, edges with two equivalent S(1)Ba4Bi square pyramids, edges with two equivalent S(3)Ba4In square pyramids, and edges with three equivalent S(4)Ba3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the second S site, S(2) is bonded to one Ba(1), two equivalent Ba(2), one In(1), and two equivalent Bi(1) atoms to form distorted SBa3InBi2 octahedra that share corners with two equivalent S(1)Ba4Bi square pyramids, corners with four equivalent S(3)Ba4In square pyramids, corners with two equivalent S(4)Ba3Bi2 trigonal bipyramids, edges with two equivalent S(2)Ba3InBi2 octahedra, edges with three equivalent S(1)Ba4Bi square pyramids, edges with three equivalent S(4)Ba3Bi2 trigonal bipyramids, and  a faceface with one S(3)Ba4In square pyramid. In the third S site, S(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one In(1) atom to form distorted SBa4In square pyramids that share corners with four equivalent S(2)Ba3InBi2 octahedra, corners with four equivalent S(1)Ba4Bi square pyramids, corners with four equivalent S(4)Ba3Bi2 trigonal bipyramids, edges with two equivalent S(1)Ba4Bi square pyramids, edges with two equivalent S(3)Ba4In square pyramids,  an edgeedge with one S(4)Ba3Bi2 trigonal bipyramid, and  a faceface with one S(2)Ba3InBi2 octahedra. The corner-sharing octahedral tilt angles range from 42-67°. In the fourth S site, S(4) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent Bi(1) atoms to form SBa3Bi2 trigonal bipyramids that share corners with two equivalent S(2)Ba3InBi2 octahedra, corners with two equivalent S(1)Ba4Bi square pyramids, corners with four equivalent S(3)Ba4In square pyramids, edges with three equivalent S(2)Ba3InBi2 octahedra,  an edgeedge with one S(3)Ba4In square pyramid, edges with three equivalent S(1)Ba4Bi square pyramids, and edges with two equivalent S(4)Ba3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), two equivalent In(1), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Ba2InBiS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.553
_cell_length_b   9.553
_cell_length_c   12.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   154.526
_symmetry_Int_Tables_number   1
_cell_volume   508.796
_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  0.130  0.870  0.190  1.0
  Ba  Ba1  1  0.887  0.113  0.316  1.0
  Ba  Ba2  1  0.870  0.130  0.690  1.0
  Ba  Ba3  1  0.113  0.887  0.816  1.0
  In  In4  1  0.444  0.556  0.056  1.0
  In  In5  1  0.556  0.444  0.556  1.0
  Bi  Bi6  1  0.217  0.783  0.478  1.0
  Bi  Bi7  1  0.783  0.217  0.978  1.0
  S  S8  1  0.643  0.357  1.000  1.0
  S  S9  1  0.316  0.684  0.131  1.0
  S  S10  1  0.504  0.496  0.224  1.0
  S  S11  1  0.716  0.284  0.335  1.0
  S  S12  1  0.045  0.955  0.448  1.0
  S  S13  1  0.357  0.643  0.500  1.0
  S  S14  1  0.684  0.316  0.631  1.0
  S  S15  1  0.496  0.504  0.724  1.0
  S  S16  1  0.284  0.716  0.835  1.0
  S  S17  1  0.955  0.045  0.948  1.0
[/CIF]
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The material structure described by Ba2BiInS5 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(2), one S(5), two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(4), one S(5), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In(1) is bonded to one S(2), one S(3), and two equivalent S(5) atoms to form corner-sharing InS4 tetrahedra. Bi(1) is bonded in a 6-coordinate geometry to one S(1), one S(5), two equivalent S(2), and two equivalent S(4) atoms. There are five inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Bi(1) atom to form SBa4Bi square pyramids that share corners with two equivalent S(2)Ba3InBi2 octahedra, corners with four equivalent S(3)Ba4In square pyramids, corners with two equivalent S(4)Ba3Bi2 trigonal bipyramids, edges with three equivalent S(2)Ba3InBi2 octahedra, edges with two equivalent S(1)Ba4Bi square pyramids, edges with two equivalent S(3)Ba4In square pyramids, and edges with three equivalent S(4)Ba3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the second S site, S(2) is bonded to one Ba(1), two equivalent Ba(2), one In(1), and two equivalent Bi(1) atoms to form distorted SBa3InBi2 octahedra that share corners with two equivalent S(1)Ba4Bi square pyramids, corners with four equivalent S(3)Ba4In square pyramids, corners with two equivalent S(4)Ba3Bi2 trigonal bipyramids, edges with two equivalent S(2)Ba3InBi2 octahedra, edges with three equivalent S(1)Ba4Bi square pyramids, edges with three equivalent S(4)Ba3Bi2 trigonal bipyramids, and  a faceface with one S(3)Ba4In square pyramid. In the third S site, S(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one In(1) atom to form distorted SBa4In square pyramids that share corners with four equivalent S(2)Ba3InBi2 octahedra, corners with four equivalent S(1)Ba4Bi square pyramids, corners with four equivalent S(4)Ba3Bi2 trigonal bipyramids, edges with two equivalent S(1)Ba4Bi square pyramids, edges with two equivalent S(3)Ba4In square pyramids,  an edgeedge with one S(4)Ba3Bi2 trigonal bipyramid, and  a faceface with one S(2)Ba3InBi2 octahedra. The corner-sharing octahedral tilt angles range from 42-67°. In the fourth S site, S(4) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent Bi(1) atoms to form SBa3Bi2 trigonal bipyramids that share corners with two equivalent S(2)Ba3InBi2 octahedra, corners with two equivalent S(1)Ba4Bi square pyramids, corners with four equivalent S(3)Ba4In square pyramids, edges with three equivalent S(2)Ba3InBi2 octahedra,  an edgeedge with one S(3)Ba4In square pyramid, edges with three equivalent S(1)Ba4Bi square pyramids, and edges with two equivalent S(4)Ba3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), two equivalent In(1), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Ba2InBiS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.553
_cell_length_b   9.553
_cell_length_c   12.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   154.526
_symmetry_Int_Tables_number   1
_cell_volume   508.796
_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  0.130  0.870  0.190  1.0
  Ba  Ba1  1  0.887  0.113  0.316  1.0
  Ba  Ba2  1  0.870  0.130  0.690  1.0
  Ba  Ba3  1  0.113  0.887  0.816  1.0
  In  In4  1  0.444  0.556  0.056  1.0
  In  In5  1  0.556  0.444  0.556  1.0
  Bi  Bi6  1  0.217  0.783  0.478  1.0
  Bi  Bi7  1  0.783  0.217  0.978  1.0
  S  S8  1  0.643  0.357  1.000  1.0
  S  S9  1  0.316  0.684  0.131  1.0
  S  S10  1  0.504  0.496  0.224  1.0
  S  S11  1  0.716  0.284  0.335  1.0
  S  S12  1  0.045  0.955  0.448  1.0
  S  S13  1  0.357  0.643  0.500  1.0
  S  S14  1  0.684  0.316  0.631  1.0
  S  S15  1  0.496  0.504  0.724  1.0
  S  S16  1  0.284  0.716  0.835  1.0
  S  S17  1  0.955  0.045  0.948  1.0
[/CIF]
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