The material described by KCr5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2 space group. K(1) is bonded in a 10-coordinate geometry to two equivalent Se(4), four equivalent Se(1), and four equivalent Se(2) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Se(4), two equivalent Se(2), and three equivalent Se(3) atoms to form a mixture of face, corner, and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the second Cr site, Cr(2) is bonded to one Se(4), two equivalent Se(3), and three equivalent Se(1) atoms to form a mixture of face, corner, and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the third Cr site, Cr(3) is bonded to two equivalent Se(2) and four equivalent Se(4) atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and three equivalent Cr(2) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent K(1), one Cr(3), and two equivalent Cr(1) atoms. In the third Se site, Se(3) is bonded to two equivalent Cr(2) and three equivalent Cr(1) atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fourth Se site, Se(4) is bonded in a distorted rectangular see-saw-like geometry to one K(1), one Cr(1), one Cr(2), and two equivalent Cr(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCr5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.639
_cell_length_b   9.639
_cell_length_c   9.055
_cell_angle_alpha   75.560
_cell_angle_beta   75.560
_cell_angle_gamma   22.116
_symmetry_Int_Tables_number   1
_cell_volume   306.359
_cell_formula_units_Z   1
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
  K  K0  1  0.449  0.551  0.500  1.0
  Cr  Cr1  1  0.341  0.343  0.980  1.0
  Cr  Cr2  1  0.657  0.659  0.020  1.0
  Cr  Cr3  1  0.704  0.705  0.664  1.0
  Cr  Cr4  1  0.295  0.296  0.336  1.0
  Cr  Cr5  1  1.000  0.000  0.000  1.0
  Se  Se6  1  0.170  0.171  0.509  1.0
  Se  Se7  1  0.829  0.830  0.491  1.0
  Se  Se8  1  0.912  0.915  0.828  1.0
  Se  Se9  1  0.085  0.088  0.172  1.0
  Se  Se10  1  0.239  0.239  0.843  1.0
  Se  Se11  1  0.761  0.761  0.157  1.0
  Se  Se12  1  0.574  0.574  0.843  1.0
  Se  Se13  1  0.426  0.426  0.157  1.0
[/CIF]
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The material described by KCr5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2 space group. K(1) is bonded in a 10-coordinate geometry to two equivalent Se(4), four equivalent Se(1), and four equivalent Se(2) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Se(4), two equivalent Se(2), and three equivalent Se(3) atoms to form a mixture of face, corner, and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the second Cr site, Cr(2) is bonded to one Se(4), two equivalent Se(3), and three equivalent Se(1) atoms to form a mixture of face, corner, and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the third Cr site, Cr(3) is bonded to two equivalent Se(2) and four equivalent Se(4) atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and three equivalent Cr(2) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent K(1), one Cr(3), and two equivalent Cr(1) atoms. In the third Se site, Se(3) is bonded to two equivalent Cr(2) and three equivalent Cr(1) atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fourth Se site, Se(4) is bonded in a distorted rectangular see-saw-like geometry to one K(1), one Cr(1), one Cr(2), and two equivalent Cr(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCr5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.639
_cell_length_b   9.639
_cell_length_c   9.055
_cell_angle_alpha   75.560
_cell_angle_beta   75.560
_cell_angle_gamma   22.116
_symmetry_Int_Tables_number   1
_cell_volume   306.359
_cell_formula_units_Z   1
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
  K  K0  1  0.449  0.551  0.500  1.0
  Cr  Cr1  1  0.341  0.343  0.980  1.0
  Cr  Cr2  1  0.657  0.659  0.020  1.0
  Cr  Cr3  1  0.704  0.705  0.664  1.0
  Cr  Cr4  1  0.295  0.296  0.336  1.0
  Cr  Cr5  1  1.000  0.000  0.000  1.0
  Se  Se6  1  0.170  0.171  0.509  1.0
  Se  Se7  1  0.829  0.830  0.491  1.0
  Se  Se8  1  0.912  0.915  0.828  1.0
  Se  Se9  1  0.085  0.088  0.172  1.0
  Se  Se10  1  0.239  0.239  0.843  1.0
  Se  Se11  1  0.761  0.761  0.157  1.0
  Se  Se12  1  0.574  0.574  0.843  1.0
  Se  Se13  1  0.426  0.426  0.157  1.0
[/CIF]
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