The structure described by Cs3PSe4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one Se(3), two equivalent Se(1), and two equivalent Se(2) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to two equivalent Se(1), two equivalent Se(3), and three equivalent Se(2) atoms. P(1) is bonded in a tetrahedral geometry to one Se(1), one Se(3), and two equivalent Se(2) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cs(1), four equivalent Cs(2), and one P(1) atom to form distorted SeCs6P pentagonal bipyramids that share corners with five equivalent Se(3)Cs5P octahedra, corners with two equivalent Se(1)Cs6P pentagonal bipyramids, edges with two equivalent Se(1)Cs6P pentagonal bipyramids, and faces with two equivalent Se(3)Cs5P octahedra. The corner-sharing octahedral tilt angles range from 12-48°. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Cs(1), three equivalent Cs(2), and one P(1) atom. In the third Se site, Se(3) is bonded to one Cs(1), four equivalent Cs(2), and one P(1) atom to form SeCs5P octahedra that share corners with five equivalent Se(1)Cs6P pentagonal bipyramids, edges with two equivalent Se(3)Cs5P octahedra, and faces with two equivalent Se(1)Cs6P pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3PSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.031
_cell_length_b   10.074
_cell_length_c   12.130
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1225.737
_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  0.405  0.843  0.750  1.0
  Cs  Cs1  1  0.595  0.157  0.250  1.0
  Cs  Cs2  1  0.095  0.343  0.750  1.0
  Cs  Cs3  1  0.705  0.535  0.960  1.0
  Cs  Cs4  1  0.295  0.465  0.040  1.0
  Cs  Cs5  1  0.905  0.657  0.250  1.0
  Cs  Cs6  1  0.205  0.965  0.040  1.0
  Cs  Cs7  1  0.295  0.465  0.460  1.0
  Cs  Cs8  1  0.205  0.965  0.460  1.0
  Cs  Cs9  1  0.705  0.535  0.540  1.0
  Cs  Cs10  1  0.795  0.035  0.540  1.0
  Cs  Cs11  1  0.795  0.035  0.960  1.0
  P  P12  1  0.978  0.776  0.750  1.0
  P  P13  1  0.522  0.276  0.750  1.0
  P  P14  1  0.022  0.224  0.250  1.0
  P  P15  1  0.478  0.724  0.250  1.0
  Se  Se16  1  0.564  0.521  0.250  1.0
  Se  Se17  1  0.064  0.979  0.750  1.0
  Se  Se18  1  0.455  0.172  0.900  1.0
  Se  Se19  1  0.045  0.672  0.600  1.0
  Se  Se20  1  0.436  0.479  0.750  1.0
  Se  Se21  1  0.955  0.328  0.100  1.0
  Se  Se22  1  0.545  0.828  0.400  1.0
  Se  Se23  1  0.758  0.785  0.750  1.0
  Se  Se24  1  0.045  0.672  0.900  1.0
  Se  Se25  1  0.258  0.715  0.250  1.0
  Se  Se26  1  0.545  0.828  0.100  1.0
  Se  Se27  1  0.242  0.215  0.250  1.0
  Se  Se28  1  0.742  0.285  0.750  1.0
  Se  Se29  1  0.455  0.172  0.600  1.0
  Se  Se30  1  0.936  0.021  0.250  1.0
  Se  Se31  1  0.955  0.328  0.400  1.0
[/CIF]
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The structure described by Cs3PSe4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one Se(3), two equivalent Se(1), and two equivalent Se(2) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to two equivalent Se(1), two equivalent Se(3), and three equivalent Se(2) atoms. P(1) is bonded in a tetrahedral geometry to one Se(1), one Se(3), and two equivalent Se(2) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cs(1), four equivalent Cs(2), and one P(1) atom to form distorted SeCs6P pentagonal bipyramids that share corners with five equivalent Se(3)Cs5P octahedra, corners with two equivalent Se(1)Cs6P pentagonal bipyramids, edges with two equivalent Se(1)Cs6P pentagonal bipyramids, and faces with two equivalent Se(3)Cs5P octahedra. The corner-sharing octahedral tilt angles range from 12-48°. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Cs(1), three equivalent Cs(2), and one P(1) atom. In the third Se site, Se(3) is bonded to one Cs(1), four equivalent Cs(2), and one P(1) atom to form SeCs5P octahedra that share corners with five equivalent Se(1)Cs6P pentagonal bipyramids, edges with two equivalent Se(3)Cs5P octahedra, and faces with two equivalent Se(1)Cs6P pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3PSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.031
_cell_length_b   10.074
_cell_length_c   12.130
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1225.737
_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  0.405  0.843  0.750  1.0
  Cs  Cs1  1  0.595  0.157  0.250  1.0
  Cs  Cs2  1  0.095  0.343  0.750  1.0
  Cs  Cs3  1  0.705  0.535  0.960  1.0
  Cs  Cs4  1  0.295  0.465  0.040  1.0
  Cs  Cs5  1  0.905  0.657  0.250  1.0
  Cs  Cs6  1  0.205  0.965  0.040  1.0
  Cs  Cs7  1  0.295  0.465  0.460  1.0
  Cs  Cs8  1  0.205  0.965  0.460  1.0
  Cs  Cs9  1  0.705  0.535  0.540  1.0
  Cs  Cs10  1  0.795  0.035  0.540  1.0
  Cs  Cs11  1  0.795  0.035  0.960  1.0
  P  P12  1  0.978  0.776  0.750  1.0
  P  P13  1  0.522  0.276  0.750  1.0
  P  P14  1  0.022  0.224  0.250  1.0
  P  P15  1  0.478  0.724  0.250  1.0
  Se  Se16  1  0.564  0.521  0.250  1.0
  Se  Se17  1  0.064  0.979  0.750  1.0
  Se  Se18  1  0.455  0.172  0.900  1.0
  Se  Se19  1  0.045  0.672  0.600  1.0
  Se  Se20  1  0.436  0.479  0.750  1.0
  Se  Se21  1  0.955  0.328  0.100  1.0
  Se  Se22  1  0.545  0.828  0.400  1.0
  Se  Se23  1  0.758  0.785  0.750  1.0
  Se  Se24  1  0.045  0.672  0.900  1.0
  Se  Se25  1  0.258  0.715  0.250  1.0
  Se  Se26  1  0.545  0.828  0.100  1.0
  Se  Se27  1  0.242  0.215  0.250  1.0
  Se  Se28  1  0.742  0.285  0.750  1.0
  Se  Se29  1  0.455  0.172  0.600  1.0
  Se  Se30  1  0.936  0.021  0.250  1.0
  Se  Se31  1  0.955  0.328  0.400  1.0
[/CIF]
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