The material described by Ba2CuF6 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms to form distorted BaF12 cuboctahedra that share corners with eight equivalent Ba(1)F12 cuboctahedra, edges with four equivalent Ba(1)F12 cuboctahedra, faces with five equivalent Ba(1)F12 cuboctahedra, and faces with four equivalent Cu(1)F6 octahedra. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form CuF6 octahedra that share corners with four equivalent Cu(1)F6 octahedra and faces with eight equivalent Ba(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to four equivalent Ba(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba2CuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.310
_cell_length_b   8.310
_cell_length_c   8.310
_cell_angle_alpha   150.923
_cell_angle_beta   150.923
_cell_angle_gamma   41.588
_symmetry_Int_Tables_number   1
_cell_volume   135.238
_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
  Ba  Ba0  1  0.147  0.147  0.000  1.0
  Ba  Ba1  1  0.853  0.853  0.000  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  F  F3  1  0.380  0.380  0.000  1.0
  F  F4  1  0.000  0.500  0.500  1.0
  F  F5  1  0.500  0.000  0.500  1.0
  F  F6  1  0.620  0.620  0.000  1.0
  F  F7  1  0.250  0.750  0.500  1.0
  F  F8  1  0.750  0.250  0.500  1.0
[/CIF]
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The material described by Ba2CuF6 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms to form distorted BaF12 cuboctahedra that share corners with eight equivalent Ba(1)F12 cuboctahedra, edges with four equivalent Ba(1)F12 cuboctahedra, faces with five equivalent Ba(1)F12 cuboctahedra, and faces with four equivalent Cu(1)F6 octahedra. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form CuF6 octahedra that share corners with four equivalent Cu(1)F6 octahedra and faces with eight equivalent Ba(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to four equivalent Ba(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba2CuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.310
_cell_length_b   8.310
_cell_length_c   8.310
_cell_angle_alpha   150.923
_cell_angle_beta   150.923
_cell_angle_gamma   41.588
_symmetry_Int_Tables_number   1
_cell_volume   135.238
_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
  Ba  Ba0  1  0.147  0.147  0.000  1.0
  Ba  Ba1  1  0.853  0.853  0.000  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  F  F3  1  0.380  0.380  0.000  1.0
  F  F4  1  0.000  0.500  0.500  1.0
  F  F5  1  0.500  0.000  0.500  1.0
  F  F6  1  0.620  0.620  0.000  1.0
  F  F7  1  0.250  0.750  0.500  1.0
  F  F8  1  0.750  0.250  0.500  1.0
[/CIF]
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