The material structure described by Cs3Sb5Se9 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent Se(1), two equivalent Se(2), two equivalent Se(3), two equivalent Se(4), and two equivalent Se(6) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one Se(6), two equivalent Se(5), three equivalent Se(1), and three equivalent Se(2) atoms. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to one Se(1), one Se(2), and one Se(5) atom. In the second Sb site, Sb(2) is bonded to two equivalent Se(2), two equivalent Se(4), and two equivalent Se(6) atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the third Sb site, Sb(3) is bonded to two equivalent Se(1), two equivalent Se(3), and two equivalent Se(6) atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fourth Sb site, Sb(4) is bonded in a rectangular see-saw-like geometry to one Se(3), one Se(4), and two equivalent Se(6) atoms. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cs(1), three equivalent Cs(2), one Sb(1), and one Sb(3) atom to form a mixture of distorted face, corner, and edge-sharing SeCs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 26-67°. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Cs(1), three equivalent Cs(2), one Sb(1), and one Sb(2) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Sb(4), and two equivalent Sb(3) atoms. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Sb(4), and two equivalent Sb(2) atoms. In the fifth Se site, Se(5) is bonded to four equivalent Cs(2) and two equivalent Sb(1) atoms to form a mixture of distorted face, corner, and edge-sharing SeCs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 26-57°. In the sixth Se site, Se(6) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(2), one Sb(2), one Sb(3), and one Sb(4) atom. is represented by the CIF card [CIF]
data_Cs3Sb5Se9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.016
_cell_length_b   14.016
_cell_length_c   9.727
_cell_angle_alpha   84.282
_cell_angle_beta   84.282
_cell_angle_gamma   139.698
_symmetry_Int_Tables_number   1
_cell_volume   1183.086
_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
  Cs  Cs0  1  0.420  0.580  0.500  1.0
  Cs  Cs1  1  0.580  0.420  0.500  1.0
  Cs  Cs2  1  0.013  0.446  0.240  1.0
  Cs  Cs3  1  0.446  0.013  0.240  1.0
  Cs  Cs4  1  0.987  0.554  0.760  1.0
  Cs  Cs5  1  0.554  0.987  0.760  1.0
  Sb  Sb6  1  0.038  0.283  0.839  1.0
  Sb  Sb7  1  0.283  0.038  0.839  1.0
  Sb  Sb8  1  0.962  0.717  0.161  1.0
  Sb  Sb9  1  0.717  0.962  0.161  1.0
  Sb  Sb10  1  0.424  0.576  0.000  1.0
  Sb  Sb11  1  0.576  0.424  0.000  1.0
  Sb  Sb12  1  0.926  0.074  0.500  1.0
  Sb  Sb13  1  0.074  0.926  0.500  1.0
  Sb  Sb14  1  0.126  0.126  0.119  1.0
  Sb  Sb15  1  0.874  0.874  0.881  1.0
  Se  Se16  1  0.001  0.318  0.596  1.0
  Se  Se17  1  0.318  0.001  0.596  1.0
  Se  Se18  1  0.999  0.682  0.404  1.0
  Se  Se19  1  0.682  0.999  0.404  1.0
  Se  Se20  1  0.249  0.564  0.844  1.0
  Se  Se21  1  0.564  0.249  0.844  1.0
  Se  Se22  1  0.751  0.436  0.156  1.0
  Se  Se23  1  0.436  0.751  0.156  1.0
  Se  Se24  1  0.129  0.129  0.624  1.0
  Se  Se25  1  0.871  0.871  0.376  1.0
  Se  Se26  1  0.369  0.369  0.875  1.0
  Se  Se27  1  0.631  0.631  0.125  1.0
  Se  Se28  1  0.806  0.194  0.000  1.0
  Se  Se29  1  0.194  0.806  0.000  1.0
  Se  Se30  1  0.155  0.306  0.230  1.0
  Se  Se31  1  0.306  0.155  0.230  1.0
  Se  Se32  1  0.845  0.694  0.770  1.0
  Se  Se33  1  0.694  0.845  0.770  1.0
[/CIF]
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The material structure described by Cs3Sb5Se9 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent Se(1), two equivalent Se(2), two equivalent Se(3), two equivalent Se(4), and two equivalent Se(6) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one Se(6), two equivalent Se(5), three equivalent Se(1), and three equivalent Se(2) atoms. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to one Se(1), one Se(2), and one Se(5) atom. In the second Sb site, Sb(2) is bonded to two equivalent Se(2), two equivalent Se(4), and two equivalent Se(6) atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the third Sb site, Sb(3) is bonded to two equivalent Se(1), two equivalent Se(3), and two equivalent Se(6) atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fourth Sb site, Sb(4) is bonded in a rectangular see-saw-like geometry to one Se(3), one Se(4), and two equivalent Se(6) atoms. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cs(1), three equivalent Cs(2), one Sb(1), and one Sb(3) atom to form a mixture of distorted face, corner, and edge-sharing SeCs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 26-67°. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Cs(1), three equivalent Cs(2), one Sb(1), and one Sb(2) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Sb(4), and two equivalent Sb(3) atoms. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Sb(4), and two equivalent Sb(2) atoms. In the fifth Se site, Se(5) is bonded to four equivalent Cs(2) and two equivalent Sb(1) atoms to form a mixture of distorted face, corner, and edge-sharing SeCs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 26-57°. In the sixth Se site, Se(6) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(2), one Sb(2), one Sb(3), and one Sb(4) atom. is represented by the CIF card [CIF]
data_Cs3Sb5Se9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.016
_cell_length_b   14.016
_cell_length_c   9.727
_cell_angle_alpha   84.282
_cell_angle_beta   84.282
_cell_angle_gamma   139.698
_symmetry_Int_Tables_number   1
_cell_volume   1183.086
_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
  Cs  Cs0  1  0.420  0.580  0.500  1.0
  Cs  Cs1  1  0.580  0.420  0.500  1.0
  Cs  Cs2  1  0.013  0.446  0.240  1.0
  Cs  Cs3  1  0.446  0.013  0.240  1.0
  Cs  Cs4  1  0.987  0.554  0.760  1.0
  Cs  Cs5  1  0.554  0.987  0.760  1.0
  Sb  Sb6  1  0.038  0.283  0.839  1.0
  Sb  Sb7  1  0.283  0.038  0.839  1.0
  Sb  Sb8  1  0.962  0.717  0.161  1.0
  Sb  Sb9  1  0.717  0.962  0.161  1.0
  Sb  Sb10  1  0.424  0.576  0.000  1.0
  Sb  Sb11  1  0.576  0.424  0.000  1.0
  Sb  Sb12  1  0.926  0.074  0.500  1.0
  Sb  Sb13  1  0.074  0.926  0.500  1.0
  Sb  Sb14  1  0.126  0.126  0.119  1.0
  Sb  Sb15  1  0.874  0.874  0.881  1.0
  Se  Se16  1  0.001  0.318  0.596  1.0
  Se  Se17  1  0.318  0.001  0.596  1.0
  Se  Se18  1  0.999  0.682  0.404  1.0
  Se  Se19  1  0.682  0.999  0.404  1.0
  Se  Se20  1  0.249  0.564  0.844  1.0
  Se  Se21  1  0.564  0.249  0.844  1.0
  Se  Se22  1  0.751  0.436  0.156  1.0
  Se  Se23  1  0.436  0.751  0.156  1.0
  Se  Se24  1  0.129  0.129  0.624  1.0
  Se  Se25  1  0.871  0.871  0.376  1.0
  Se  Se26  1  0.369  0.369  0.875  1.0
  Se  Se27  1  0.631  0.631  0.125  1.0
  Se  Se28  1  0.806  0.194  0.000  1.0
  Se  Se29  1  0.194  0.806  0.000  1.0
  Se  Se30  1  0.155  0.306  0.230  1.0
  Se  Se31  1  0.306  0.155  0.230  1.0
  Se  Se32  1  0.845  0.694  0.770  1.0
  Se  Se33  1  0.694  0.845  0.770  1.0
[/CIF]
.