The material described by KCrNiOF6 crystallizes in the orthorhombic Imma space group. K(1) is bonded to two equivalent O(1), two equivalent F(2), and four equivalent F(1) atoms to form KO2F6 hexagonal bipyramids that share edges with two equivalent K(1)O2F6 hexagonal bipyramids, edges with two equivalent Cr(1)F6 octahedra, and edges with four equivalent Ni(1)F6 octahedra. Cr(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form CrF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra, and edges with two equivalent K(1)O2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 38-40°. Ni(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Cr(1)F6 octahedra, and edges with four equivalent K(1)O2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 40-45°. O(1) is bonded in an L-shaped geometry to two equivalent K(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one K(1), one Cr(1), and one Ni(1) atom. In the second F site, F(2) is bonded to two equivalent K(1) and two equivalent Ni(1) atoms to form distorted corner-sharing FK2Ni2 tetrahedra. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_KCrNiOF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.464
_cell_length_b   7.464
_cell_length_c   7.464
_cell_angle_alpha   119.678
_cell_angle_beta   118.697
_cell_angle_gamma   91.415
_symmetry_Int_Tables_number   1
_cell_volume   297.520
_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  0.500  0.500  0.000  1.0
  K  K1  1  0.000  0.500  0.500  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.500  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.961  0.711  0.250  1.0
  O  O7  1  0.039  0.289  0.750  1.0
  F  F8  1  0.563  0.935  0.256  1.0
  F  F9  1  0.179  0.935  0.871  1.0
  F  F10  1  0.574  0.324  0.250  1.0
  F  F11  1  0.179  0.307  0.244  1.0
  F  F12  1  0.563  0.307  0.629  1.0
  F  F13  1  0.188  0.938  0.250  1.0
  F  F14  1  0.437  0.065  0.744  1.0
  F  F15  1  0.821  0.065  0.129  1.0
  F  F16  1  0.426  0.676  0.750  1.0
  F  F17  1  0.821  0.693  0.756  1.0
  F  F18  1  0.437  0.693  0.371  1.0
  F  F19  1  0.812  0.062  0.750  1.0
[/CIF]
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The material described by KCrNiOF6 crystallizes in the orthorhombic Imma space group. K(1) is bonded to two equivalent O(1), two equivalent F(2), and four equivalent F(1) atoms to form KO2F6 hexagonal bipyramids that share edges with two equivalent K(1)O2F6 hexagonal bipyramids, edges with two equivalent Cr(1)F6 octahedra, and edges with four equivalent Ni(1)F6 octahedra. Cr(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form CrF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra, and edges with two equivalent K(1)O2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 38-40°. Ni(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Cr(1)F6 octahedra, and edges with four equivalent K(1)O2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 40-45°. O(1) is bonded in an L-shaped geometry to two equivalent K(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one K(1), one Cr(1), and one Ni(1) atom. In the second F site, F(2) is bonded to two equivalent K(1) and two equivalent Ni(1) atoms to form distorted corner-sharing FK2Ni2 tetrahedra. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_KCrNiOF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.464
_cell_length_b   7.464
_cell_length_c   7.464
_cell_angle_alpha   119.678
_cell_angle_beta   118.697
_cell_angle_gamma   91.415
_symmetry_Int_Tables_number   1
_cell_volume   297.520
_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  0.500  0.500  0.000  1.0
  K  K1  1  0.000  0.500  0.500  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.500  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.961  0.711  0.250  1.0
  O  O7  1  0.039  0.289  0.750  1.0
  F  F8  1  0.563  0.935  0.256  1.0
  F  F9  1  0.179  0.935  0.871  1.0
  F  F10  1  0.574  0.324  0.250  1.0
  F  F11  1  0.179  0.307  0.244  1.0
  F  F12  1  0.563  0.307  0.629  1.0
  F  F13  1  0.188  0.938  0.250  1.0
  F  F14  1  0.437  0.065  0.744  1.0
  F  F15  1  0.821  0.065  0.129  1.0
  F  F16  1  0.426  0.676  0.750  1.0
  F  F17  1  0.821  0.693  0.756  1.0
  F  F18  1  0.437  0.693  0.371  1.0
  F  F19  1  0.812  0.062  0.750  1.0
[/CIF]
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