The crystal structure described by CsBi3Se5 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 8-coordinate geometry to one Se(4), two equivalent Se(3), two equivalent Se(5), and three equivalent Se(1) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one Se(4), one Se(5), two equivalent Se(1), and two equivalent Se(2) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second Bi site, Bi(2) is bonded to one Se(3), two equivalent Se(5), and three equivalent Se(2) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the third Bi site, Bi(3) is bonded to one Se(2), two equivalent Se(3), and three equivalent Se(4) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Bi(1) atoms. In the second Se site, Se(2) is bonded to one Bi(3), two equivalent Bi(1), and three equivalent Bi(2) atoms to form SeBi6 octahedra that share corners with two equivalent Se(5)Cs2Bi3 square pyramids,  a cornercorner with one Se(3)Cs2Bi3 trigonal bipyramid,  a cornercorner with one Se(4)CsBi4 trigonal bipyramid, edges with four equivalent Se(2)Bi6 octahedra, edges with three equivalent Se(5)Cs2Bi3 square pyramids, edges with two equivalent Se(3)Cs2Bi3 trigonal bipyramids, and edges with two equivalent Se(4)CsBi4 trigonal bipyramids. In the third Se site, Se(3) is bonded to two equivalent Cs(1), one Bi(2), and two equivalent Bi(3) atoms to form distorted SeCs2Bi3 trigonal bipyramids that share  a cornercorner with one Se(2)Bi6 octahedra, corners with four equivalent Se(5)Cs2Bi3 square pyramids, corners with two equivalent Se(4)CsBi4 trigonal bipyramids, edges with two equivalent Se(2)Bi6 octahedra,  an edgeedge with one Se(5)Cs2Bi3 square pyramid, edges with two equivalent Se(3)Cs2Bi3 trigonal bipyramids, and edges with three equivalent Se(4)CsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the fourth Se site, Se(4) is bonded to one Cs(1), one Bi(1), and three equivalent Bi(3) atoms to form SeCsBi4 trigonal bipyramids that share  a cornercorner with one Se(2)Bi6 octahedra, corners with three equivalent Se(5)Cs2Bi3 square pyramids, corners with two equivalent Se(3)Cs2Bi3 trigonal bipyramids, corners with two equivalent Se(4)CsBi4 trigonal bipyramids, edges with two equivalent Se(2)Bi6 octahedra, edges with two equivalent Se(4)CsBi4 trigonal bipyramids, and edges with three equivalent Se(3)Cs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the fifth Se site, Se(5) is bonded to two equivalent Cs(1), one Bi(1), and two equivalent Bi(2) atoms to form SeCs2Bi3 square pyramids that share corners with two equivalent Se(2)Bi6 octahedra, corners with three equivalent Se(4)CsBi4 trigonal bipyramids, corners with four equivalent Se(3)Cs2Bi3 trigonal bipyramids, edges with three equivalent Se(2)Bi6 octahedra, edges with two equivalent Se(5)Cs2Bi3 square pyramids, and  an edgeedge with one Se(3)Cs2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. is represented by the CIF card [CIF]
data_CsBi3Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.179
_cell_length_b   12.478
_cell_length_c   22.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1196.694
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.250  0.990  0.287  1.0
  Cs  Cs1  1  0.750  0.490  0.213  1.0
  Cs  Cs2  1  0.750  0.010  0.713  1.0
  Cs  Cs3  1  0.250  0.510  0.787  1.0
  Bi  Bi4  1  0.750  0.804  0.122  1.0
  Bi  Bi5  1  0.250  0.407  0.574  1.0
  Bi  Bi6  1  0.250  0.196  0.878  1.0
  Bi  Bi7  1  0.750  0.593  0.426  1.0
  Bi  Bi8  1  0.250  0.093  0.074  1.0
  Bi  Bi9  1  0.250  0.636  0.976  1.0
  Bi  Bi10  1  0.250  0.304  0.378  1.0
  Bi  Bi11  1  0.250  0.864  0.476  1.0
  Bi  Bi12  1  0.750  0.907  0.926  1.0
  Bi  Bi13  1  0.750  0.696  0.622  1.0
  Bi  Bi14  1  0.750  0.364  0.024  1.0
  Bi  Bi15  1  0.750  0.136  0.524  1.0
  Se  Se16  1  0.250  0.752  0.697  1.0
  Se  Se17  1  0.750  0.139  0.981  1.0
  Se  Se18  1  0.250  0.306  0.110  1.0
  Se  Se19  1  0.750  0.584  0.062  1.0
  Se  Se20  1  0.250  0.084  0.438  1.0
  Se  Se21  1  0.750  0.916  0.562  1.0
  Se  Se22  1  0.250  0.416  0.938  1.0
  Se  Se23  1  0.250  0.861  0.019  1.0
  Se  Se24  1  0.750  0.361  0.481  1.0
  Se  Se25  1  0.750  0.252  0.803  1.0
  Se  Se26  1  0.250  0.527  0.346  1.0
  Se  Se27  1  0.250  0.973  0.846  1.0
  Se  Se28  1  0.750  0.806  0.390  1.0
  Se  Se29  1  0.750  0.473  0.654  1.0
  Se  Se30  1  0.250  0.194  0.610  1.0
  Se  Se31  1  0.250  0.748  0.197  1.0
  Se  Se32  1  0.750  0.027  0.154  1.0
  Se  Se33  1  0.750  0.248  0.303  1.0
  Se  Se34  1  0.750  0.694  0.890  1.0
  Se  Se35  1  0.250  0.639  0.519  1.0
[/CIF]
.
The crystal structure described by CsBi3Se5 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 8-coordinate geometry to one Se(4), two equivalent Se(3), two equivalent Se(5), and three equivalent Se(1) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one Se(4), one Se(5), two equivalent Se(1), and two equivalent Se(2) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second Bi site, Bi(2) is bonded to one Se(3), two equivalent Se(5), and three equivalent Se(2) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the third Bi site, Bi(3) is bonded to one Se(2), two equivalent Se(3), and three equivalent Se(4) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Bi(1) atoms. In the second Se site, Se(2) is bonded to one Bi(3), two equivalent Bi(1), and three equivalent Bi(2) atoms to form SeBi6 octahedra that share corners with two equivalent Se(5)Cs2Bi3 square pyramids,  a cornercorner with one Se(3)Cs2Bi3 trigonal bipyramid,  a cornercorner with one Se(4)CsBi4 trigonal bipyramid, edges with four equivalent Se(2)Bi6 octahedra, edges with three equivalent Se(5)Cs2Bi3 square pyramids, edges with two equivalent Se(3)Cs2Bi3 trigonal bipyramids, and edges with two equivalent Se(4)CsBi4 trigonal bipyramids. In the third Se site, Se(3) is bonded to two equivalent Cs(1), one Bi(2), and two equivalent Bi(3) atoms to form distorted SeCs2Bi3 trigonal bipyramids that share  a cornercorner with one Se(2)Bi6 octahedra, corners with four equivalent Se(5)Cs2Bi3 square pyramids, corners with two equivalent Se(4)CsBi4 trigonal bipyramids, edges with two equivalent Se(2)Bi6 octahedra,  an edgeedge with one Se(5)Cs2Bi3 square pyramid, edges with two equivalent Se(3)Cs2Bi3 trigonal bipyramids, and edges with three equivalent Se(4)CsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the fourth Se site, Se(4) is bonded to one Cs(1), one Bi(1), and three equivalent Bi(3) atoms to form SeCsBi4 trigonal bipyramids that share  a cornercorner with one Se(2)Bi6 octahedra, corners with three equivalent Se(5)Cs2Bi3 square pyramids, corners with two equivalent Se(3)Cs2Bi3 trigonal bipyramids, corners with two equivalent Se(4)CsBi4 trigonal bipyramids, edges with two equivalent Se(2)Bi6 octahedra, edges with two equivalent Se(4)CsBi4 trigonal bipyramids, and edges with three equivalent Se(3)Cs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the fifth Se site, Se(5) is bonded to two equivalent Cs(1), one Bi(1), and two equivalent Bi(2) atoms to form SeCs2Bi3 square pyramids that share corners with two equivalent Se(2)Bi6 octahedra, corners with three equivalent Se(4)CsBi4 trigonal bipyramids, corners with four equivalent Se(3)Cs2Bi3 trigonal bipyramids, edges with three equivalent Se(2)Bi6 octahedra, edges with two equivalent Se(5)Cs2Bi3 square pyramids, and  an edgeedge with one Se(3)Cs2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. is represented by the CIF card [CIF]
data_CsBi3Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.179
_cell_length_b   12.478
_cell_length_c   22.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1196.694
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.250  0.990  0.287  1.0
  Cs  Cs1  1  0.750  0.490  0.213  1.0
  Cs  Cs2  1  0.750  0.010  0.713  1.0
  Cs  Cs3  1  0.250  0.510  0.787  1.0
  Bi  Bi4  1  0.750  0.804  0.122  1.0
  Bi  Bi5  1  0.250  0.407  0.574  1.0
  Bi  Bi6  1  0.250  0.196  0.878  1.0
  Bi  Bi7  1  0.750  0.593  0.426  1.0
  Bi  Bi8  1  0.250  0.093  0.074  1.0
  Bi  Bi9  1  0.250  0.636  0.976  1.0
  Bi  Bi10  1  0.250  0.304  0.378  1.0
  Bi  Bi11  1  0.250  0.864  0.476  1.0
  Bi  Bi12  1  0.750  0.907  0.926  1.0
  Bi  Bi13  1  0.750  0.696  0.622  1.0
  Bi  Bi14  1  0.750  0.364  0.024  1.0
  Bi  Bi15  1  0.750  0.136  0.524  1.0
  Se  Se16  1  0.250  0.752  0.697  1.0
  Se  Se17  1  0.750  0.139  0.981  1.0
  Se  Se18  1  0.250  0.306  0.110  1.0
  Se  Se19  1  0.750  0.584  0.062  1.0
  Se  Se20  1  0.250  0.084  0.438  1.0
  Se  Se21  1  0.750  0.916  0.562  1.0
  Se  Se22  1  0.250  0.416  0.938  1.0
  Se  Se23  1  0.250  0.861  0.019  1.0
  Se  Se24  1  0.750  0.361  0.481  1.0
  Se  Se25  1  0.750  0.252  0.803  1.0
  Se  Se26  1  0.250  0.527  0.346  1.0
  Se  Se27  1  0.250  0.973  0.846  1.0
  Se  Se28  1  0.750  0.806  0.390  1.0
  Se  Se29  1  0.750  0.473  0.654  1.0
  Se  Se30  1  0.250  0.194  0.610  1.0
  Se  Se31  1  0.250  0.748  0.197  1.0
  Se  Se32  1  0.750  0.027  0.154  1.0
  Se  Se33  1  0.750  0.248  0.303  1.0
  Se  Se34  1  0.750  0.694  0.890  1.0
  Se  Se35  1  0.250  0.639  0.519  1.0
[/CIF]
.