The material structure described by CsFeCuF6 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 Fe(1)F6 octahedra and corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 68-70°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-70°. Cu(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-69°. 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 Fe(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one Fe(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_CsFeCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.469
_cell_length_b   7.469
_cell_length_c   7.469
_cell_angle_alpha   121.387
_cell_angle_beta   119.425
_cell_angle_gamma   89.307
_symmetry_Int_Tables_number   1
_cell_volume   292.738
_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  0.373  0.623  0.750  1.0
  Cs  Cs1  1  0.627  0.377  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.315  0.065  0.250  1.0
  F  F7  1  0.932  0.682  0.250  1.0
  F  F8  1  0.328  0.687  0.258  1.0
  F  F9  1  0.929  0.071  0.242  1.0
  F  F10  1  0.328  0.071  0.641  1.0
  F  F11  1  0.929  0.687  0.859  1.0
  F  F12  1  0.685  0.935  0.750  1.0
  F  F13  1  0.068  0.318  0.750  1.0
  F  F14  1  0.672  0.313  0.742  1.0
  F  F15  1  0.071  0.929  0.758  1.0
  F  F16  1  0.672  0.929  0.359  1.0
  F  F17  1  0.071  0.313  0.141  1.0
[/CIF]
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The material structure described by CsFeCuF6 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 Fe(1)F6 octahedra and corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 68-70°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-70°. Cu(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-69°. 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 Fe(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one Fe(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_CsFeCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.469
_cell_length_b   7.469
_cell_length_c   7.469
_cell_angle_alpha   121.387
_cell_angle_beta   119.425
_cell_angle_gamma   89.307
_symmetry_Int_Tables_number   1
_cell_volume   292.738
_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  0.373  0.623  0.750  1.0
  Cs  Cs1  1  0.627  0.377  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.315  0.065  0.250  1.0
  F  F7  1  0.932  0.682  0.250  1.0
  F  F8  1  0.328  0.687  0.258  1.0
  F  F9  1  0.929  0.071  0.242  1.0
  F  F10  1  0.328  0.071  0.641  1.0
  F  F11  1  0.929  0.687  0.859  1.0
  F  F12  1  0.685  0.935  0.750  1.0
  F  F13  1  0.068  0.318  0.750  1.0
  F  F14  1  0.672  0.313  0.742  1.0
  F  F15  1  0.071  0.929  0.758  1.0
  F  F16  1  0.672  0.929  0.359  1.0
  F  F17  1  0.071  0.313  0.141  1.0
[/CIF]
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