The material described by Ba2CuF6 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent F(2), four equivalent F(1), and four equivalent F(3) atoms. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 25°. 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 4-coordinate geometry to two 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 edge and corner-sharing FBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba2CuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.925
_cell_length_b   5.843
_cell_length_c   8.444
_cell_angle_alpha   110.233
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   274.299
_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
  Ba  Ba0  1  0.500  0.649  0.299  1.0
  Ba  Ba1  1  1.000  0.851  0.701  1.0
  Ba  Ba2  1  0.500  0.351  0.701  1.0
  Ba  Ba3  1  0.000  0.149  0.299  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Cu  Cu5  1  1.000  0.500  0.000  1.0
  F  F6  1  0.500  0.882  0.763  1.0
  F  F7  1  1.000  0.618  0.237  1.0
  F  F8  1  0.500  0.118  0.237  1.0
  F  F9  1  0.000  0.382  0.763  1.0
  F  F10  1  0.674  0.718  0.000  1.0
  F  F11  1  0.174  0.782  1.000  1.0
  F  F12  1  0.250  0.998  0.500  1.0
  F  F13  1  0.750  0.502  0.500  1.0
  F  F14  1  0.750  0.002  0.500  1.0
  F  F15  1  0.250  0.498  0.500  1.0
  F  F16  1  0.326  0.282  1.000  1.0
  F  F17  1  0.826  0.218  0.000  1.0
[/CIF]
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The material described by Ba2CuF6 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent F(2), four equivalent F(1), and four equivalent F(3) atoms. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 25°. 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 4-coordinate geometry to two 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 edge and corner-sharing FBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba2CuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.925
_cell_length_b   5.843
_cell_length_c   8.444
_cell_angle_alpha   110.233
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   274.299
_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
  Ba  Ba0  1  0.500  0.649  0.299  1.0
  Ba  Ba1  1  1.000  0.851  0.701  1.0
  Ba  Ba2  1  0.500  0.351  0.701  1.0
  Ba  Ba3  1  0.000  0.149  0.299  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Cu  Cu5  1  1.000  0.500  0.000  1.0
  F  F6  1  0.500  0.882  0.763  1.0
  F  F7  1  1.000  0.618  0.237  1.0
  F  F8  1  0.500  0.118  0.237  1.0
  F  F9  1  0.000  0.382  0.763  1.0
  F  F10  1  0.674  0.718  0.000  1.0
  F  F11  1  0.174  0.782  1.000  1.0
  F  F12  1  0.250  0.998  0.500  1.0
  F  F13  1  0.750  0.502  0.500  1.0
  F  F14  1  0.750  0.002  0.500  1.0
  F  F15  1  0.250  0.498  0.500  1.0
  F  F16  1  0.326  0.282  1.000  1.0
  F  F17  1  0.826  0.218  0.000  1.0
[/CIF]
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