The material described by CsCuInF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form distorted CsF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra and corners with six equivalent In(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 62-73°. 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, corners with four equivalent In(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-73°. In(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form InF6 octahedra that share corners with two equivalent In(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-73°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent In(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees 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 In(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsInCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.720
_cell_length_b   7.720
_cell_length_c   7.720
_cell_angle_alpha   122.379
_cell_angle_beta   118.496
_cell_angle_gamma   89.277
_symmetry_Int_Tables_number   1
_cell_volume   322.692
_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  0.860  0.610  0.250  1.0
  Cs  Cs1  1  0.140  0.390  0.750  1.0
  In  In2  1  0.500  0.000  0.500  1.0
  In  In3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  F  F6  1  0.828  0.078  0.750  1.0
  F  F7  1  0.449  0.699  0.750  1.0
  F  F8  1  0.820  0.671  0.732  1.0
  F  F9  1  0.439  0.087  0.768  1.0
  F  F10  1  0.820  0.087  0.149  1.0
  F  F11  1  0.439  0.671  0.351  1.0
  F  F12  1  0.172  0.922  0.250  1.0
  F  F13  1  0.551  0.301  0.250  1.0
  F  F14  1  0.180  0.329  0.268  1.0
  F  F15  1  0.561  0.913  0.232  1.0
  F  F16  1  0.180  0.913  0.851  1.0
  F  F17  1  0.561  0.329  0.649  1.0
[/CIF]
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The material described by CsCuInF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form distorted CsF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra and corners with six equivalent In(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 62-73°. 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, corners with four equivalent In(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-73°. In(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form InF6 octahedra that share corners with two equivalent In(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-73°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent In(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees 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 In(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsInCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.720
_cell_length_b   7.720
_cell_length_c   7.720
_cell_angle_alpha   122.379
_cell_angle_beta   118.496
_cell_angle_gamma   89.277
_symmetry_Int_Tables_number   1
_cell_volume   322.692
_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  0.860  0.610  0.250  1.0
  Cs  Cs1  1  0.140  0.390  0.750  1.0
  In  In2  1  0.500  0.000  0.500  1.0
  In  In3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  F  F6  1  0.828  0.078  0.750  1.0
  F  F7  1  0.449  0.699  0.750  1.0
  F  F8  1  0.820  0.671  0.732  1.0
  F  F9  1  0.439  0.087  0.768  1.0
  F  F10  1  0.820  0.087  0.149  1.0
  F  F11  1  0.439  0.671  0.351  1.0
  F  F12  1  0.172  0.922  0.250  1.0
  F  F13  1  0.551  0.301  0.250  1.0
  F  F14  1  0.180  0.329  0.268  1.0
  F  F15  1  0.561  0.913  0.232  1.0
  F  F16  1  0.180  0.913  0.851  1.0
  F  F17  1  0.561  0.329  0.649  1.0
[/CIF]
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