The material structure described by CsCoCrF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form CsF6 octahedra that share corners with six equivalent Cr(1)F6 octahedra and corners with six equivalent Co(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-71°. Cr(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form CrF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra, corners with four equivalent Co(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-71°. Co(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form CoF6 octahedra that share corners with two equivalent Co(1)F6 octahedra, corners with four equivalent Cr(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-71°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cr(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Co(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one Cr(1), and one Co(1) atom. is represented by the CIF card [CIF]
data_CsCrCoF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.496
_cell_length_b   7.496
_cell_length_c   7.496
_cell_angle_alpha   120.565
_cell_angle_beta   120.453
_cell_angle_gamma   89.121
_symmetry_Int_Tables_number   1
_cell_volume   295.478
_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
  Cs  Cs0  1  0.371  0.121  0.250  1.0
  Cs  Cs1  1  0.629  0.879  0.750  1.0
  Cr  Cr2  1  0.000  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.000  0.000  0.500  1.0
  F  F6  1  0.311  0.561  0.750  1.0
  F  F7  1  0.928  0.178  0.750  1.0
  F  F8  1  0.329  0.192  0.764  1.0
  F  F9  1  0.928  0.565  0.736  1.0
  F  F10  1  0.329  0.565  0.137  1.0
  F  F11  1  0.928  0.192  0.363  1.0
  F  F12  1  0.689  0.439  0.250  1.0
  F  F13  1  0.072  0.822  0.250  1.0
  F  F14  1  0.671  0.808  0.236  1.0
  F  F15  1  0.072  0.435  0.264  1.0
  F  F16  1  0.671  0.435  0.863  1.0
  F  F17  1  0.072  0.808  0.637  1.0
[/CIF]
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The material structure described by CsCoCrF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form CsF6 octahedra that share corners with six equivalent Cr(1)F6 octahedra and corners with six equivalent Co(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-71°. Cr(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form CrF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra, corners with four equivalent Co(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-71°. Co(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form CoF6 octahedra that share corners with two equivalent Co(1)F6 octahedra, corners with four equivalent Cr(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-71°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cr(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Co(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one Cr(1), and one Co(1) atom. is represented by the CIF card [CIF]
data_CsCrCoF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.496
_cell_length_b   7.496
_cell_length_c   7.496
_cell_angle_alpha   120.565
_cell_angle_beta   120.453
_cell_angle_gamma   89.121
_symmetry_Int_Tables_number   1
_cell_volume   295.478
_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
  Cs  Cs0  1  0.371  0.121  0.250  1.0
  Cs  Cs1  1  0.629  0.879  0.750  1.0
  Cr  Cr2  1  0.000  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.000  0.000  0.500  1.0
  F  F6  1  0.311  0.561  0.750  1.0
  F  F7  1  0.928  0.178  0.750  1.0
  F  F8  1  0.329  0.192  0.764  1.0
  F  F9  1  0.928  0.565  0.736  1.0
  F  F10  1  0.329  0.565  0.137  1.0
  F  F11  1  0.928  0.192  0.363  1.0
  F  F12  1  0.689  0.439  0.250  1.0
  F  F13  1  0.072  0.822  0.250  1.0
  F  F14  1  0.671  0.808  0.236  1.0
  F  F15  1  0.072  0.435  0.264  1.0
  F  F16  1  0.671  0.435  0.863  1.0
  F  F17  1  0.072  0.808  0.637  1.0
[/CIF]
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