The material structure described by KCe5S8 crystallizes in the tetragonal I-4 space group. K(1) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted KS8 hexagonal bipyramids that share corners with eight equivalent Ce(1)S8 hexagonal bipyramids, edges with four equivalent Ce(2)S8 hexagonal bipyramids, and faces with eight equivalent Ce(1)S8 hexagonal bipyramids. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted CeS8 hexagonal bipyramids that share corners with two equivalent K(1)S8 hexagonal bipyramids, corners with two equivalent Ce(2)S8 hexagonal bipyramids, corners with four equivalent Ce(1)S8 hexagonal bipyramids, edges with four equivalent Ce(1)S8 hexagonal bipyramids, faces with two equivalent K(1)S8 hexagonal bipyramids, faces with two equivalent Ce(2)S8 hexagonal bipyramids, and faces with four equivalent Ce(1)S8 hexagonal bipyramids. In the second Ce site, Ce(2) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent Ce(1)S8 hexagonal bipyramids, edges with four equivalent K(1)S8 hexagonal bipyramids, and faces with eight equivalent Ce(1)S8 hexagonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to one K(1), one Ce(2), and four equivalent Ce(1) atoms to form a mixture of distorted corner, edge, and face-sharing SKCe5 octahedra. The corner-sharing octahedral tilt angles range from 15-53°. In the second S site, S(2) is bonded to one K(1), one Ce(2), and four equivalent Ce(1) atoms to form a mixture of distorted corner, edge, and face-sharing SKCe5 octahedra. The corner-sharing octahedral tilt angles range from 15-53°. is represented by the CIF card [CIF]
data_KCe5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.471
_cell_length_b   7.471
_cell_length_c   7.471
_cell_angle_alpha   109.273
_cell_angle_beta   109.273
_cell_angle_gamma   109.869
_symmetry_Int_Tables_number   1
_cell_volume   320.969
_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  0.000  0.000  0.000  1.0
  Ce  Ce1  1  0.242  0.119  0.619  1.0
  Ce  Ce2  1  0.750  0.250  0.500  1.0
  Ce  Ce3  1  0.499  0.622  0.381  1.0
  Ce  Ce4  1  0.881  0.501  0.123  1.0
  Ce  Ce5  1  0.378  0.758  0.877  1.0
  S  S6  1  0.764  0.871  0.258  1.0
  S  S7  1  0.284  0.870  0.259  1.0
  S  S8  1  0.130  0.388  0.414  1.0
  S  S9  1  0.612  0.026  0.741  1.0
  S  S10  1  0.494  0.236  0.107  1.0
  S  S11  1  0.613  0.506  0.742  1.0
  S  S12  1  0.129  0.387  0.893  1.0
  S  S13  1  0.974  0.716  0.586  1.0
[/CIF]
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The material structure described by KCe5S8 crystallizes in the tetragonal I-4 space group. K(1) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted KS8 hexagonal bipyramids that share corners with eight equivalent Ce(1)S8 hexagonal bipyramids, edges with four equivalent Ce(2)S8 hexagonal bipyramids, and faces with eight equivalent Ce(1)S8 hexagonal bipyramids. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted CeS8 hexagonal bipyramids that share corners with two equivalent K(1)S8 hexagonal bipyramids, corners with two equivalent Ce(2)S8 hexagonal bipyramids, corners with four equivalent Ce(1)S8 hexagonal bipyramids, edges with four equivalent Ce(1)S8 hexagonal bipyramids, faces with two equivalent K(1)S8 hexagonal bipyramids, faces with two equivalent Ce(2)S8 hexagonal bipyramids, and faces with four equivalent Ce(1)S8 hexagonal bipyramids. In the second Ce site, Ce(2) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent Ce(1)S8 hexagonal bipyramids, edges with four equivalent K(1)S8 hexagonal bipyramids, and faces with eight equivalent Ce(1)S8 hexagonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to one K(1), one Ce(2), and four equivalent Ce(1) atoms to form a mixture of distorted corner, edge, and face-sharing SKCe5 octahedra. The corner-sharing octahedral tilt angles range from 15-53°. In the second S site, S(2) is bonded to one K(1), one Ce(2), and four equivalent Ce(1) atoms to form a mixture of distorted corner, edge, and face-sharing SKCe5 octahedra. The corner-sharing octahedral tilt angles range from 15-53°. is represented by the CIF card [CIF]
data_KCe5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.471
_cell_length_b   7.471
_cell_length_c   7.471
_cell_angle_alpha   109.273
_cell_angle_beta   109.273
_cell_angle_gamma   109.869
_symmetry_Int_Tables_number   1
_cell_volume   320.969
_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  0.000  0.000  0.000  1.0
  Ce  Ce1  1  0.242  0.119  0.619  1.0
  Ce  Ce2  1  0.750  0.250  0.500  1.0
  Ce  Ce3  1  0.499  0.622  0.381  1.0
  Ce  Ce4  1  0.881  0.501  0.123  1.0
  Ce  Ce5  1  0.378  0.758  0.877  1.0
  S  S6  1  0.764  0.871  0.258  1.0
  S  S7  1  0.284  0.870  0.259  1.0
  S  S8  1  0.130  0.388  0.414  1.0
  S  S9  1  0.612  0.026  0.741  1.0
  S  S10  1  0.494  0.236  0.107  1.0
  S  S11  1  0.613  0.506  0.742  1.0
  S  S12  1  0.129  0.387  0.893  1.0
  S  S13  1  0.974  0.716  0.586  1.0
[/CIF]
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