The material described by CsCuAlF6 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(3), and two equivalent F(4) atoms. Cu(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) 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 44-46°. Al(1) is bonded to two equivalent F(2), two equivalent F(3), 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 29-45°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Al(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. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Cs(1), one Cu(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_CsAlCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.193
_cell_length_b   7.204
_cell_length_c   10.315
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   534.484
_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
  Cs  Cs0  1  0.485  0.250  0.129  1.0
  Cs  Cs1  1  0.985  0.250  0.371  1.0
  Cs  Cs2  1  0.515  0.750  0.871  1.0
  Cs  Cs3  1  0.015  0.750  0.629  1.0
  Al  Al4  1  0.000  0.000  0.000  1.0
  Al  Al5  1  0.500  0.500  0.500  1.0
  Al  Al6  1  0.000  0.500  0.000  1.0
  Al  Al7  1  0.500  0.000  0.500  1.0
  Cu  Cu8  1  0.274  0.250  0.758  1.0
  Cu  Cu9  1  0.774  0.250  0.742  1.0
  Cu  Cu10  1  0.726  0.750  0.242  1.0
  Cu  Cu11  1  0.226  0.750  0.258  1.0
  F  F12  1  0.029  0.250  0.675  1.0
  F  F13  1  0.529  0.250  0.825  1.0
  F  F14  1  0.971  0.750  0.325  1.0
  F  F15  1  0.471  0.750  0.175  1.0
  F  F16  1  0.478  0.250  0.458  1.0
  F  F17  1  0.978  0.250  0.042  1.0
  F  F18  1  0.522  0.750  0.542  1.0
  F  F19  1  0.022  0.750  0.958  1.0
  F  F20  1  0.154  0.972  0.138  1.0
  F  F21  1  0.654  0.528  0.362  1.0
  F  F22  1  0.846  0.472  0.862  1.0
  F  F23  1  0.346  0.028  0.638  1.0
  F  F24  1  0.846  0.028  0.862  1.0
  F  F25  1  0.346  0.472  0.638  1.0
  F  F26  1  0.154  0.528  0.138  1.0
  F  F27  1  0.654  0.972  0.362  1.0
  F  F28  1  0.202  0.047  0.899  1.0
  F  F29  1  0.702  0.453  0.601  1.0
  F  F30  1  0.798  0.547  0.101  1.0
  F  F31  1  0.298  0.953  0.399  1.0
  F  F32  1  0.798  0.953  0.101  1.0
  F  F33  1  0.298  0.547  0.399  1.0
  F  F34  1  0.202  0.453  0.899  1.0
  F  F35  1  0.702  0.047  0.601  1.0
[/CIF]
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The material described by CsCuAlF6 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(3), and two equivalent F(4) atoms. Cu(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) 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 44-46°. Al(1) is bonded to two equivalent F(2), two equivalent F(3), 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 29-45°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Al(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. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Cs(1), one Cu(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_CsAlCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.193
_cell_length_b   7.204
_cell_length_c   10.315
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   534.484
_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
  Cs  Cs0  1  0.485  0.250  0.129  1.0
  Cs  Cs1  1  0.985  0.250  0.371  1.0
  Cs  Cs2  1  0.515  0.750  0.871  1.0
  Cs  Cs3  1  0.015  0.750  0.629  1.0
  Al  Al4  1  0.000  0.000  0.000  1.0
  Al  Al5  1  0.500  0.500  0.500  1.0
  Al  Al6  1  0.000  0.500  0.000  1.0
  Al  Al7  1  0.500  0.000  0.500  1.0
  Cu  Cu8  1  0.274  0.250  0.758  1.0
  Cu  Cu9  1  0.774  0.250  0.742  1.0
  Cu  Cu10  1  0.726  0.750  0.242  1.0
  Cu  Cu11  1  0.226  0.750  0.258  1.0
  F  F12  1  0.029  0.250  0.675  1.0
  F  F13  1  0.529  0.250  0.825  1.0
  F  F14  1  0.971  0.750  0.325  1.0
  F  F15  1  0.471  0.750  0.175  1.0
  F  F16  1  0.478  0.250  0.458  1.0
  F  F17  1  0.978  0.250  0.042  1.0
  F  F18  1  0.522  0.750  0.542  1.0
  F  F19  1  0.022  0.750  0.958  1.0
  F  F20  1  0.154  0.972  0.138  1.0
  F  F21  1  0.654  0.528  0.362  1.0
  F  F22  1  0.846  0.472  0.862  1.0
  F  F23  1  0.346  0.028  0.638  1.0
  F  F24  1  0.846  0.028  0.862  1.0
  F  F25  1  0.346  0.472  0.638  1.0
  F  F26  1  0.154  0.528  0.138  1.0
  F  F27  1  0.654  0.972  0.362  1.0
  F  F28  1  0.202  0.047  0.899  1.0
  F  F29  1  0.702  0.453  0.601  1.0
  F  F30  1  0.798  0.547  0.101  1.0
  F  F31  1  0.298  0.953  0.399  1.0
  F  F32  1  0.798  0.953  0.101  1.0
  F  F33  1  0.298  0.547  0.399  1.0
  F  F34  1  0.202  0.453  0.899  1.0
  F  F35  1  0.702  0.047  0.601  1.0
[/CIF]
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