The structure described by CuZrF6 crystallizes in the triclinic P-1 space group. Zr(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form ZrF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-17°. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with six equivalent Zr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-17°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Zr(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Zr(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted linear geometry to one Zr(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_ZrCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.809
_cell_length_b   5.827
_cell_length_c   5.833
_cell_angle_alpha   122.255
_cell_angle_beta   122.194
_cell_angle_gamma   86.864
_symmetry_Int_Tables_number   1
_cell_volume   133.823
_cell_formula_units_Z   1
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
  Zr  Zr0  1  0.500  0.500  0.000  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.759  0.246  0.008  1.0
  F  F3  1  0.282  0.274  0.486  1.0
  F  F4  1  0.241  0.754  0.992  1.0
  F  F5  1  0.718  0.726  0.514  1.0
  F  F6  1  0.775  0.771  0.075  1.0
  F  F7  1  0.225  0.229  0.925  1.0
[/CIF]
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The structure described by CuZrF6 crystallizes in the triclinic P-1 space group. Zr(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form ZrF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-17°. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with six equivalent Zr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 2-17°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Zr(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Zr(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted linear geometry to one Zr(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_ZrCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.809
_cell_length_b   5.827
_cell_length_c   5.833
_cell_angle_alpha   122.255
_cell_angle_beta   122.194
_cell_angle_gamma   86.864
_symmetry_Int_Tables_number   1
_cell_volume   133.823
_cell_formula_units_Z   1
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
  Zr  Zr0  1  0.500  0.500  0.000  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.759  0.246  0.008  1.0
  F  F3  1  0.282  0.274  0.486  1.0
  F  F4  1  0.241  0.754  0.992  1.0
  F  F5  1  0.718  0.726  0.514  1.0
  F  F6  1  0.775  0.771  0.075  1.0
  F  F7  1  0.225  0.229  0.925  1.0
[/CIF]
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