The material structure described by KCrF3 is (Cubic) Perovskite-like structured and crystallizes in the orthorhombic Ibam space group. K(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, and faces with eight equivalent Cr(1)F6 octahedra. Cr(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CrF6 octahedra that share corners with six equivalent Cr(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to four equivalent K(1) and two equivalent Cr(1) atoms. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent K(1) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_KCrF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.847
_cell_length_b   5.847
_cell_length_c   5.847
_cell_angle_alpha   118.361
_cell_angle_beta   118.622
_cell_angle_gamma   92.634
_symmetry_Int_Tables_number   1
_cell_volume   144.409
_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  0.250  0.250  0.000  1.0
  K  K1  1  0.750  0.750  0.000  1.0
  Cr  Cr2  1  0.500  0.000  0.500  1.0
  Cr  Cr3  1  0.000  0.500  0.500  1.0
  F  F4  1  0.745  0.778  0.523  1.0
  F  F5  1  0.255  0.222  0.477  1.0
  F  F6  1  0.245  0.722  0.967  1.0
  F  F7  1  0.755  0.278  0.033  1.0
  F  F8  1  0.750  0.250  0.500  1.0
  F  F9  1  0.250  0.750  0.500  1.0
[/CIF]
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The material structure described by KCrF3 is (Cubic) Perovskite-like structured and crystallizes in the orthorhombic Ibam space group. K(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, and faces with eight equivalent Cr(1)F6 octahedra. Cr(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CrF6 octahedra that share corners with six equivalent Cr(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to four equivalent K(1) and two equivalent Cr(1) atoms. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent K(1) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_KCrF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.847
_cell_length_b   5.847
_cell_length_c   5.847
_cell_angle_alpha   118.361
_cell_angle_beta   118.622
_cell_angle_gamma   92.634
_symmetry_Int_Tables_number   1
_cell_volume   144.409
_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  0.250  0.250  0.000  1.0
  K  K1  1  0.750  0.750  0.000  1.0
  Cr  Cr2  1  0.500  0.000  0.500  1.0
  Cr  Cr3  1  0.000  0.500  0.500  1.0
  F  F4  1  0.745  0.778  0.523  1.0
  F  F5  1  0.255  0.222  0.477  1.0
  F  F6  1  0.245  0.722  0.967  1.0
  F  F7  1  0.755  0.278  0.033  1.0
  F  F8  1  0.750  0.250  0.500  1.0
  F  F9  1  0.250  0.750  0.500  1.0
[/CIF]
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