The compound described by KCrF3 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 12-coordinate geometry to four equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the second Cr site, Cr(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles range from 0-20°. There are three inequivalent F sites. In the first F site, F(1) is bonded to four equivalent K(1), one Cr(1), and one Cr(2) atom to form a mixture of distorted corner and edge-sharing FK4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second F site, F(2) is bonded in a 4-coordinate geometry to four equivalent K(1), one Cr(1), and one Cr(2) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to four equivalent K(1), one Cr(1), and one Cr(2) atom. is represented by the CIF file [CIF]
data_KCrF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.021
_cell_length_b   6.021
_cell_length_c   5.796
_cell_angle_alpha   59.266
_cell_angle_beta   59.266
_cell_angle_gamma   90.952
_symmetry_Int_Tables_number   1
_cell_volume   143.852
_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
  K  K0  1  0.753  0.247  0.000  1.0
  K  K1  1  0.247  0.753  0.000  1.0
  Cr  Cr2  1  0.500  0.500  0.500  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.770  0.230  0.500  1.0
  F  F5  1  0.693  0.693  0.576  1.0
  F  F6  1  0.307  0.307  0.424  1.0
  F  F7  1  0.790  0.790  0.001  1.0
  F  F8  1  0.230  0.770  0.500  1.0
  F  F9  1  0.210  0.210  0.999  1.0
[/CIF]
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The compound described by KCrF3 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 12-coordinate geometry to four equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the second Cr site, Cr(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles range from 0-20°. There are three inequivalent F sites. In the first F site, F(1) is bonded to four equivalent K(1), one Cr(1), and one Cr(2) atom to form a mixture of distorted corner and edge-sharing FK4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second F site, F(2) is bonded in a 4-coordinate geometry to four equivalent K(1), one Cr(1), and one Cr(2) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to four equivalent K(1), one Cr(1), and one Cr(2) atom. is represented by the CIF file [CIF]
data_KCrF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.021
_cell_length_b   6.021
_cell_length_c   5.796
_cell_angle_alpha   59.266
_cell_angle_beta   59.266
_cell_angle_gamma   90.952
_symmetry_Int_Tables_number   1
_cell_volume   143.852
_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
  K  K0  1  0.753  0.247  0.000  1.0
  K  K1  1  0.247  0.753  0.000  1.0
  Cr  Cr2  1  0.500  0.500  0.500  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.770  0.230  0.500  1.0
  F  F5  1  0.693  0.693  0.576  1.0
  F  F6  1  0.307  0.307  0.424  1.0
  F  F7  1  0.790  0.790  0.001  1.0
  F  F8  1  0.230  0.770  0.500  1.0
  F  F9  1  0.210  0.210  0.999  1.0
[/CIF]
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