The crystal structure described by Ba2InBiSe5 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 Se(1), one Se(3), two equivalent Se(2), two equivalent Se(4), and two equivalent Se(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Se(3), one Se(5), two equivalent Se(1), two equivalent Se(2), and two equivalent Se(4) atoms. In(1) is bonded to one Se(2), one Se(5), and two equivalent Se(3) atoms to form corner-sharing InSe4 tetrahedra. Bi(1) is bonded in a 6-coordinate geometry to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(5) atoms. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ba(1), two equivalent Ba(2), and two equivalent Bi(1) atoms to form SeBa3Bi2 trigonal bipyramids that share corners with two equivalent Se(5)Ba3InBi2 octahedra, corners with two equivalent Se(4)Ba4Bi square pyramids, corners with four equivalent Se(2)Ba4In square pyramids, edges with three equivalent Se(5)Ba3InBi2 octahedra,  an edgeedge with one Se(2)Ba4In square pyramid, edges with three equivalent Se(4)Ba4Bi square pyramids, and edges with two equivalent Se(1)Ba3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the second Se site, Se(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one In(1) atom to form SeBa4In square pyramids that share corners with four equivalent Se(5)Ba3InBi2 octahedra, corners with four equivalent Se(4)Ba4Bi square pyramids, corners with four equivalent Se(1)Ba3Bi2 trigonal bipyramids, edges with two equivalent Se(4)Ba4Bi square pyramids, edges with two equivalent Se(2)Ba4In square pyramids,  an edgeedge with one Se(1)Ba3Bi2 trigonal bipyramid, and  a faceface with one Se(5)Ba3InBi2 octahedra. The corner-sharing octahedral tilt angles range from 41-65°. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), two equivalent In(1), and one Bi(1) atom. In the fourth Se site, Se(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Bi(1) atom to form SeBa4Bi square pyramids that share corners with two equivalent Se(5)Ba3InBi2 octahedra, corners with four equivalent Se(2)Ba4In square pyramids, corners with two equivalent Se(1)Ba3Bi2 trigonal bipyramids, edges with three equivalent Se(5)Ba3InBi2 octahedra, edges with two equivalent Se(4)Ba4Bi square pyramids, edges with two equivalent Se(2)Ba4In square pyramids, and edges with three equivalent Se(1)Ba3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the fifth Se site, Se(5) is bonded to one Ba(2), two equivalent Ba(1), one In(1), and two equivalent Bi(1) atoms to form distorted SeBa3InBi2 octahedra that share corners with two equivalent Se(4)Ba4Bi square pyramids, corners with four equivalent Se(2)Ba4In square pyramids, corners with two equivalent Se(1)Ba3Bi2 trigonal bipyramids, edges with two equivalent Se(5)Ba3InBi2 octahedra, edges with three equivalent Se(4)Ba4Bi square pyramids, edges with three equivalent Se(1)Ba3Bi2 trigonal bipyramids, and  a faceface with one Se(2)Ba4In square pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2InBiSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.971
_cell_length_b   9.971
_cell_length_c   13.428
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   154.630
_symmetry_Int_Tables_number   1
_cell_volume   572.014
_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  0.387  0.613  0.146  1.0
  Ba  Ba1  1  0.613  0.387  0.646  1.0
  Ba  Ba2  1  0.628  0.372  0.020  1.0
  Ba  Ba3  1  0.372  0.628  0.520  1.0
  In  In4  1  0.941  0.059  0.888  1.0
  In  In5  1  0.059  0.941  0.388  1.0
  Bi  Bi6  1  0.283  0.717  0.809  1.0
  Bi  Bi7  1  0.717  0.283  0.309  1.0
  Se  Se8  1  0.783  0.217  0.664  1.0
  Se  Se9  1  0.217  0.783  0.164  1.0
  Se  Se10  1  0.003  0.997  0.057  1.0
  Se  Se11  1  0.997  0.003  0.557  1.0
  Se  Se12  1  0.454  0.546  0.776  1.0
  Se  Se13  1  0.546  0.454  0.276  1.0
  Se  Se14  1  0.142  0.858  0.830  1.0
  Se  Se15  1  0.858  0.142  0.330  1.0
  Se  Se16  1  0.813  0.187  0.964  1.0
  Se  Se17  1  0.187  0.813  0.464  1.0
[/CIF]
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The crystal structure described by Ba2InBiSe5 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 Se(1), one Se(3), two equivalent Se(2), two equivalent Se(4), and two equivalent Se(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Se(3), one Se(5), two equivalent Se(1), two equivalent Se(2), and two equivalent Se(4) atoms. In(1) is bonded to one Se(2), one Se(5), and two equivalent Se(3) atoms to form corner-sharing InSe4 tetrahedra. Bi(1) is bonded in a 6-coordinate geometry to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(5) atoms. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ba(1), two equivalent Ba(2), and two equivalent Bi(1) atoms to form SeBa3Bi2 trigonal bipyramids that share corners with two equivalent Se(5)Ba3InBi2 octahedra, corners with two equivalent Se(4)Ba4Bi square pyramids, corners with four equivalent Se(2)Ba4In square pyramids, edges with three equivalent Se(5)Ba3InBi2 octahedra,  an edgeedge with one Se(2)Ba4In square pyramid, edges with three equivalent Se(4)Ba4Bi square pyramids, and edges with two equivalent Se(1)Ba3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the second Se site, Se(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one In(1) atom to form SeBa4In square pyramids that share corners with four equivalent Se(5)Ba3InBi2 octahedra, corners with four equivalent Se(4)Ba4Bi square pyramids, corners with four equivalent Se(1)Ba3Bi2 trigonal bipyramids, edges with two equivalent Se(4)Ba4Bi square pyramids, edges with two equivalent Se(2)Ba4In square pyramids,  an edgeedge with one Se(1)Ba3Bi2 trigonal bipyramid, and  a faceface with one Se(5)Ba3InBi2 octahedra. The corner-sharing octahedral tilt angles range from 41-65°. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), two equivalent In(1), and one Bi(1) atom. In the fourth Se site, Se(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Bi(1) atom to form SeBa4Bi square pyramids that share corners with two equivalent Se(5)Ba3InBi2 octahedra, corners with four equivalent Se(2)Ba4In square pyramids, corners with two equivalent Se(1)Ba3Bi2 trigonal bipyramids, edges with three equivalent Se(5)Ba3InBi2 octahedra, edges with two equivalent Se(4)Ba4Bi square pyramids, edges with two equivalent Se(2)Ba4In square pyramids, and edges with three equivalent Se(1)Ba3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the fifth Se site, Se(5) is bonded to one Ba(2), two equivalent Ba(1), one In(1), and two equivalent Bi(1) atoms to form distorted SeBa3InBi2 octahedra that share corners with two equivalent Se(4)Ba4Bi square pyramids, corners with four equivalent Se(2)Ba4In square pyramids, corners with two equivalent Se(1)Ba3Bi2 trigonal bipyramids, edges with two equivalent Se(5)Ba3InBi2 octahedra, edges with three equivalent Se(4)Ba4Bi square pyramids, edges with three equivalent Se(1)Ba3Bi2 trigonal bipyramids, and  a faceface with one Se(2)Ba4In square pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2InBiSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.971
_cell_length_b   9.971
_cell_length_c   13.428
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   154.630
_symmetry_Int_Tables_number   1
_cell_volume   572.014
_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  0.387  0.613  0.146  1.0
  Ba  Ba1  1  0.613  0.387  0.646  1.0
  Ba  Ba2  1  0.628  0.372  0.020  1.0
  Ba  Ba3  1  0.372  0.628  0.520  1.0
  In  In4  1  0.941  0.059  0.888  1.0
  In  In5  1  0.059  0.941  0.388  1.0
  Bi  Bi6  1  0.283  0.717  0.809  1.0
  Bi  Bi7  1  0.717  0.283  0.309  1.0
  Se  Se8  1  0.783  0.217  0.664  1.0
  Se  Se9  1  0.217  0.783  0.164  1.0
  Se  Se10  1  0.003  0.997  0.057  1.0
  Se  Se11  1  0.997  0.003  0.557  1.0
  Se  Se12  1  0.454  0.546  0.776  1.0
  Se  Se13  1  0.546  0.454  0.276  1.0
  Se  Se14  1  0.142  0.858  0.830  1.0
  Se  Se15  1  0.858  0.142  0.330  1.0
  Se  Se16  1  0.813  0.187  0.964  1.0
  Se  Se17  1  0.187  0.813  0.464  1.0
[/CIF]
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