The material structure described by KCr(SO4)2 crystallizes in the trigonal P-3c1 space group. K(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted KO12 cuboctahedra that share edges with six equivalent K(1)O12 cuboctahedra, edges with six equivalent S(1)O4 tetrahedra, and faces with two equivalent Cr(1)O6 octahedra. Cr(1) is bonded to six equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and faces with two equivalent K(1)O12 cuboctahedra. S(1) is bonded to one O(1) and three equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra and edges with three equivalent K(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one K(1), one Cr(1), and one S(1) atom. is represented by the CIF card [CIF]
data_KCr(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.859
_cell_length_b   4.859
_cell_length_c   16.433
_cell_angle_alpha   89.998
_cell_angle_beta   89.998
_cell_angle_gamma   60.008
_symmetry_Int_Tables_number   1
_cell_volume   335.992
_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
  Cr  Cr0  1  1.000  0.000  0.750  1.0
  Cr  Cr1  1  1.000  1.000  0.250  1.0
  K  K2  1  0.000  1.000  0.000  1.0
  K  K3  1  0.000  1.000  0.500  1.0
  O  O4  1  0.667  0.667  0.444  1.0
  O  O5  1  0.333  0.333  0.556  1.0
  O  O6  1  0.667  0.667  0.944  1.0
  O  O7  1  0.333  0.333  0.056  1.0
  O  O8  1  0.066  0.643  0.676  1.0
  O  O9  1  0.643  0.291  0.676  1.0
  O  O10  1  0.934  0.709  0.324  1.0
  O  O11  1  0.291  0.066  0.676  1.0
  O  O12  1  0.357  0.934  0.324  1.0
  O  O13  1  0.709  0.357  0.324  1.0
  O  O14  1  0.709  0.934  0.824  1.0
  O  O15  1  0.934  0.357  0.824  1.0
  O  O16  1  0.291  0.643  0.176  1.0
  O  O17  1  0.357  0.709  0.824  1.0
  O  O18  1  0.066  0.291  0.176  1.0
  O  O19  1  0.643  0.066  0.176  1.0
  S  S20  1  0.667  0.667  0.355  1.0
  S  S21  1  0.333  0.333  0.645  1.0
  S  S22  1  0.667  0.667  0.855  1.0
  S  S23  1  0.333  0.333  0.145  1.0
[/CIF]
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The material structure described by KCr(SO4)2 crystallizes in the trigonal P-3c1 space group. K(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted KO12 cuboctahedra that share edges with six equivalent K(1)O12 cuboctahedra, edges with six equivalent S(1)O4 tetrahedra, and faces with two equivalent Cr(1)O6 octahedra. Cr(1) is bonded to six equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and faces with two equivalent K(1)O12 cuboctahedra. S(1) is bonded to one O(1) and three equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra and edges with three equivalent K(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one K(1), one Cr(1), and one S(1) atom. is represented by the CIF card [CIF]
data_KCr(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.859
_cell_length_b   4.859
_cell_length_c   16.433
_cell_angle_alpha   89.998
_cell_angle_beta   89.998
_cell_angle_gamma   60.008
_symmetry_Int_Tables_number   1
_cell_volume   335.992
_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
  Cr  Cr0  1  1.000  0.000  0.750  1.0
  Cr  Cr1  1  1.000  1.000  0.250  1.0
  K  K2  1  0.000  1.000  0.000  1.0
  K  K3  1  0.000  1.000  0.500  1.0
  O  O4  1  0.667  0.667  0.444  1.0
  O  O5  1  0.333  0.333  0.556  1.0
  O  O6  1  0.667  0.667  0.944  1.0
  O  O7  1  0.333  0.333  0.056  1.0
  O  O8  1  0.066  0.643  0.676  1.0
  O  O9  1  0.643  0.291  0.676  1.0
  O  O10  1  0.934  0.709  0.324  1.0
  O  O11  1  0.291  0.066  0.676  1.0
  O  O12  1  0.357  0.934  0.324  1.0
  O  O13  1  0.709  0.357  0.324  1.0
  O  O14  1  0.709  0.934  0.824  1.0
  O  O15  1  0.934  0.357  0.824  1.0
  O  O16  1  0.291  0.643  0.176  1.0
  O  O17  1  0.357  0.709  0.824  1.0
  O  O18  1  0.066  0.291  0.176  1.0
  O  O19  1  0.643  0.066  0.176  1.0
  S  S20  1  0.667  0.667  0.355  1.0
  S  S21  1  0.333  0.333  0.645  1.0
  S  S22  1  0.667  0.667  0.855  1.0
  S  S23  1  0.333  0.333  0.145  1.0
[/CIF]
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