The crystal structure described by CsCuAlF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), and four equivalent F(3) atoms. 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 and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. Al(1) is bonded to two equivalent F(1) and four equivalent F(3) 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 31-43°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Cs(1) and two equivalent Al(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 Cu(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsAlCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.272
_cell_length_b   7.272
_cell_length_c   7.272
_cell_angle_alpha   120.720
_cell_angle_beta   120.680
_cell_angle_gamma   88.792
_symmetry_Int_Tables_number   1
_cell_volume   268.953
_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  0.374  0.624  0.750  1.0
  Cs  Cs1  1  0.626  0.376  0.250  1.0
  Al  Al2  1  0.000  0.000  0.000  1.0
  Al  Al3  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  0.298  0.048  0.250  1.0
  F  F7  1  0.927  0.677  0.250  1.0
  F  F8  1  0.340  0.702  0.278  1.0
  F  F9  1  0.923  0.062  0.222  1.0
  F  F10  1  0.340  0.062  0.638  1.0
  F  F11  1  0.923  0.702  0.862  1.0
  F  F12  1  0.702  0.952  0.750  1.0
  F  F13  1  0.073  0.323  0.750  1.0
  F  F14  1  0.660  0.298  0.722  1.0
  F  F15  1  0.077  0.938  0.778  1.0
  F  F16  1  0.660  0.938  0.361  1.0
  F  F17  1  0.077  0.298  0.139  1.0
[/CIF]
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The crystal structure described by CsCuAlF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), and four equivalent F(3) atoms. 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 and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. Al(1) is bonded to two equivalent F(1) and four equivalent F(3) 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 31-43°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Cs(1) and two equivalent Al(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 Cu(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsAlCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.272
_cell_length_b   7.272
_cell_length_c   7.272
_cell_angle_alpha   120.720
_cell_angle_beta   120.680
_cell_angle_gamma   88.792
_symmetry_Int_Tables_number   1
_cell_volume   268.953
_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  0.374  0.624  0.750  1.0
  Cs  Cs1  1  0.626  0.376  0.250  1.0
  Al  Al2  1  0.000  0.000  0.000  1.0
  Al  Al3  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  0.298  0.048  0.250  1.0
  F  F7  1  0.927  0.677  0.250  1.0
  F  F8  1  0.340  0.702  0.278  1.0
  F  F9  1  0.923  0.062  0.222  1.0
  F  F10  1  0.340  0.062  0.638  1.0
  F  F11  1  0.923  0.702  0.862  1.0
  F  F12  1  0.702  0.952  0.750  1.0
  F  F13  1  0.073  0.323  0.750  1.0
  F  F14  1  0.660  0.298  0.722  1.0
  F  F15  1  0.077  0.938  0.778  1.0
  F  F16  1  0.660  0.938  0.361  1.0
  F  F17  1  0.077  0.298  0.139  1.0
[/CIF]
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