The compound described by CsCuGaF6 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 CsF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra and corners with six equivalent Ga(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-70°. 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 Ga(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-70°. Ga(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form GaF6 octahedra that share corners with two equivalent Ga(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 39-70°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Ga(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 Ga(1) atom. is represented by the CIF card [CIF]
data_CsGaCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.410
_cell_length_b   7.410
_cell_length_c   7.410
_cell_angle_alpha   121.114
_cell_angle_beta   119.866
_cell_angle_gamma   89.157
_symmetry_Int_Tables_number   1
_cell_volume   285.469
_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  0.372  0.622  0.750  1.0
  Cs  Cs1  1  0.628  0.378  0.250  1.0
  Ga  Ga2  1  0.000  0.000  0.000  1.0
  Ga  Ga3  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  0.313  0.063  0.250  1.0
  F  F7  1  0.931  0.681  0.250  1.0
  F  F8  1  0.331  0.693  0.263  1.0
  F  F9  1  0.929  0.068  0.237  1.0
  F  F10  1  0.331  0.068  0.639  1.0
  F  F11  1  0.929  0.693  0.861  1.0
  F  F12  1  0.687  0.937  0.750  1.0
  F  F13  1  0.069  0.319  0.750  1.0
  F  F14  1  0.669  0.307  0.737  1.0
  F  F15  1  0.071  0.932  0.763  1.0
  F  F16  1  0.669  0.932  0.361  1.0
  F  F17  1  0.071  0.307  0.139  1.0
[/CIF]
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The compound described by CsCuGaF6 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 CsF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra and corners with six equivalent Ga(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-70°. 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 Ga(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-70°. Ga(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form GaF6 octahedra that share corners with two equivalent Ga(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 39-70°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Ga(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 Ga(1) atom. is represented by the CIF card [CIF]
data_CsGaCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.410
_cell_length_b   7.410
_cell_length_c   7.410
_cell_angle_alpha   121.114
_cell_angle_beta   119.866
_cell_angle_gamma   89.157
_symmetry_Int_Tables_number   1
_cell_volume   285.469
_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  0.372  0.622  0.750  1.0
  Cs  Cs1  1  0.628  0.378  0.250  1.0
  Ga  Ga2  1  0.000  0.000  0.000  1.0
  Ga  Ga3  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  0.313  0.063  0.250  1.0
  F  F7  1  0.931  0.681  0.250  1.0
  F  F8  1  0.331  0.693  0.263  1.0
  F  F9  1  0.929  0.068  0.237  1.0
  F  F10  1  0.331  0.068  0.639  1.0
  F  F11  1  0.929  0.693  0.861  1.0
  F  F12  1  0.687  0.937  0.750  1.0
  F  F13  1  0.069  0.319  0.750  1.0
  F  F14  1  0.669  0.307  0.737  1.0
  F  F15  1  0.071  0.932  0.763  1.0
  F  F16  1  0.669  0.932  0.361  1.0
  F  F17  1  0.071  0.307  0.139  1.0
[/CIF]
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