The material structure described by KCuAlF6 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 10-coordinate geometry to one F(3), one F(4), four equivalent F(1), and four equivalent F(2) atoms. 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 two equivalent Cu(1)F6 octahedra and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. Al(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 29-62°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Cu(1), and one Al(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Cu(1), and one Al(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one K(1) and two equivalent Cu(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one K(1) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_KAlCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.737
_cell_length_b   7.154
_cell_length_c   9.954
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   479.725
_cell_formula_units_Z   4
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
  K  K0  1  0.987  0.250  0.381  1.0
  K  K1  1  0.513  0.750  0.881  1.0
  K  K2  1  0.487  0.250  0.119  1.0
  K  K3  1  0.013  0.750  0.619  1.0
  Al  Al4  1  0.500  0.000  0.500  1.0
  Al  Al5  1  0.000  0.500  0.000  1.0
  Al  Al6  1  0.500  0.500  0.500  1.0
  Al  Al7  1  0.000  0.000  0.000  1.0
  Cu  Cu8  1  0.313  0.250  0.762  1.0
  Cu  Cu9  1  0.687  0.750  0.238  1.0
  Cu  Cu10  1  0.187  0.750  0.262  1.0
  Cu  Cu11  1  0.813  0.250  0.738  1.0
  F  F12  1  0.616  0.007  0.334  1.0
  F  F13  1  0.116  0.493  0.166  1.0
  F  F14  1  0.384  0.507  0.666  1.0
  F  F15  1  0.884  0.993  0.834  1.0
  F  F16  1  0.384  0.993  0.666  1.0
  F  F17  1  0.884  0.507  0.834  1.0
  F  F18  1  0.616  0.493  0.334  1.0
  F  F19  1  0.116  0.007  0.166  1.0
  F  F20  1  0.738  0.055  0.575  1.0
  F  F21  1  0.238  0.445  0.925  1.0
  F  F22  1  0.262  0.555  0.425  1.0
  F  F23  1  0.762  0.945  0.075  1.0
  F  F24  1  0.072  0.250  0.664  1.0
  F  F25  1  0.572  0.250  0.836  1.0
  F  F26  1  0.928  0.750  0.336  1.0
  F  F27  1  0.428  0.750  0.164  1.0
  F  F28  1  0.436  0.250  0.485  1.0
  F  F29  1  0.936  0.250  0.015  1.0
  F  F30  1  0.564  0.750  0.515  1.0
  F  F31  1  0.064  0.750  0.985  1.0
  F  F32  1  0.238  0.055  0.925  1.0
  F  F33  1  0.738  0.445  0.575  1.0
  F  F34  1  0.762  0.555  0.075  1.0
  F  F35  1  0.262  0.945  0.425  1.0
[/CIF]
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The material structure described by KCuAlF6 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 10-coordinate geometry to one F(3), one F(4), four equivalent F(1), and four equivalent F(2) atoms. 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 two equivalent Cu(1)F6 octahedra and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. Al(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 29-62°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Cu(1), and one Al(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Cu(1), and one Al(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one K(1) and two equivalent Cu(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one K(1) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_KAlCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.737
_cell_length_b   7.154
_cell_length_c   9.954
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   479.725
_cell_formula_units_Z   4
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
  K  K0  1  0.987  0.250  0.381  1.0
  K  K1  1  0.513  0.750  0.881  1.0
  K  K2  1  0.487  0.250  0.119  1.0
  K  K3  1  0.013  0.750  0.619  1.0
  Al  Al4  1  0.500  0.000  0.500  1.0
  Al  Al5  1  0.000  0.500  0.000  1.0
  Al  Al6  1  0.500  0.500  0.500  1.0
  Al  Al7  1  0.000  0.000  0.000  1.0
  Cu  Cu8  1  0.313  0.250  0.762  1.0
  Cu  Cu9  1  0.687  0.750  0.238  1.0
  Cu  Cu10  1  0.187  0.750  0.262  1.0
  Cu  Cu11  1  0.813  0.250  0.738  1.0
  F  F12  1  0.616  0.007  0.334  1.0
  F  F13  1  0.116  0.493  0.166  1.0
  F  F14  1  0.384  0.507  0.666  1.0
  F  F15  1  0.884  0.993  0.834  1.0
  F  F16  1  0.384  0.993  0.666  1.0
  F  F17  1  0.884  0.507  0.834  1.0
  F  F18  1  0.616  0.493  0.334  1.0
  F  F19  1  0.116  0.007  0.166  1.0
  F  F20  1  0.738  0.055  0.575  1.0
  F  F21  1  0.238  0.445  0.925  1.0
  F  F22  1  0.262  0.555  0.425  1.0
  F  F23  1  0.762  0.945  0.075  1.0
  F  F24  1  0.072  0.250  0.664  1.0
  F  F25  1  0.572  0.250  0.836  1.0
  F  F26  1  0.928  0.750  0.336  1.0
  F  F27  1  0.428  0.750  0.164  1.0
  F  F28  1  0.436  0.250  0.485  1.0
  F  F29  1  0.936  0.250  0.015  1.0
  F  F30  1  0.564  0.750  0.515  1.0
  F  F31  1  0.064  0.750  0.985  1.0
  F  F32  1  0.238  0.055  0.925  1.0
  F  F33  1  0.738  0.445  0.575  1.0
  F  F34  1  0.762  0.555  0.075  1.0
  F  F35  1  0.262  0.945  0.425  1.0
[/CIF]
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