The structure described by KCuGaF6 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to one F(2), one F(3), one F(5), two equivalent F(1), two equivalent F(4), and two equivalent F(6) atoms. Cu(1) is bonded to one F(1), one F(3), one F(4), one F(6), and two equivalent F(5) atoms to form distorted CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Ga(1)F6 octahedra, and corners with two equivalent Ga(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-67°. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form GaF6 octahedra that share corners with two equivalent Ga(2)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the second Ga site, Ga(2) is bonded to two equivalent F(2), two equivalent F(4), and two equivalent F(6) atoms to form GaF6 octahedra that share corners with two equivalent Ga(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-67°. There are six 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 Ga(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ga(1), and one Ga(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one K(1), one Cu(1), and one Ga(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent K(1), one Cu(1), and one Ga(2) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one K(1) and two equivalent Cu(1) atoms. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to two equivalent K(1), one Cu(1), and one Ga(2) atom. is represented by the CIF card [CIF]
data_KGaCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.115
_cell_length_b   6.832
_cell_length_c   7.435
_cell_angle_alpha   85.620
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   512.325
_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  0.116  0.500  0.241  1.0
  K  K1  1  0.884  0.500  0.759  1.0
  K  K2  1  0.616  1.000  0.759  1.0
  K  K3  1  0.384  0.000  0.241  1.0
  Ga  Ga4  1  0.000  0.000  0.500  1.0
  Ga  Ga5  1  0.500  0.500  0.000  1.0
  Ga  Ga6  1  0.000  0.000  0.000  1.0
  Ga  Ga7  1  0.500  0.500  0.500  1.0
  Cu  Cu8  1  0.733  0.184  0.257  1.0
  Cu  Cu9  1  0.233  0.316  0.743  1.0
  Cu  Cu10  1  0.267  0.816  0.743  1.0
  Cu  Cu11  1  0.767  0.684  0.257  1.0
  F  F12  1  0.943  0.749  0.449  1.0
  F  F13  1  0.979  0.915  0.755  1.0
  F  F14  1  0.820  0.098  0.490  1.0
  F  F15  1  0.160  0.864  0.028  1.0
  F  F16  1  0.840  0.136  0.972  1.0
  F  F17  1  0.332  0.077  0.755  1.0
  F  F18  1  0.479  0.585  0.245  1.0
  F  F19  1  0.521  0.415  0.755  1.0
  F  F20  1  0.557  0.249  0.449  1.0
  F  F21  1  0.057  0.251  0.551  1.0
  F  F22  1  0.340  0.364  0.028  1.0
  F  F23  1  0.320  0.402  0.510  1.0
  F  F24  1  0.168  0.577  0.755  1.0
  F  F25  1  0.660  0.636  0.972  1.0
  F  F26  1  0.408  0.741  0.923  1.0
  F  F27  1  0.021  0.085  0.245  1.0
  F  F28  1  0.180  0.902  0.510  1.0
  F  F29  1  0.680  0.598  0.490  1.0
  F  F30  1  0.832  0.423  0.245  1.0
  F  F31  1  0.092  0.241  0.923  1.0
  F  F32  1  0.668  0.923  0.245  1.0
  F  F33  1  0.592  0.259  0.077  1.0
  F  F34  1  0.908  0.759  0.077  1.0
  F  F35  1  0.443  0.751  0.551  1.0
[/CIF]
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The structure described by KCuGaF6 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to one F(2), one F(3), one F(5), two equivalent F(1), two equivalent F(4), and two equivalent F(6) atoms. Cu(1) is bonded to one F(1), one F(3), one F(4), one F(6), and two equivalent F(5) atoms to form distorted CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Ga(1)F6 octahedra, and corners with two equivalent Ga(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-67°. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form GaF6 octahedra that share corners with two equivalent Ga(2)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the second Ga site, Ga(2) is bonded to two equivalent F(2), two equivalent F(4), and two equivalent F(6) atoms to form GaF6 octahedra that share corners with two equivalent Ga(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-67°. There are six 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 Ga(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ga(1), and one Ga(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one K(1), one Cu(1), and one Ga(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent K(1), one Cu(1), and one Ga(2) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one K(1) and two equivalent Cu(1) atoms. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to two equivalent K(1), one Cu(1), and one Ga(2) atom. is represented by the CIF card [CIF]
data_KGaCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.115
_cell_length_b   6.832
_cell_length_c   7.435
_cell_angle_alpha   85.620
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   512.325
_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  0.116  0.500  0.241  1.0
  K  K1  1  0.884  0.500  0.759  1.0
  K  K2  1  0.616  1.000  0.759  1.0
  K  K3  1  0.384  0.000  0.241  1.0
  Ga  Ga4  1  0.000  0.000  0.500  1.0
  Ga  Ga5  1  0.500  0.500  0.000  1.0
  Ga  Ga6  1  0.000  0.000  0.000  1.0
  Ga  Ga7  1  0.500  0.500  0.500  1.0
  Cu  Cu8  1  0.733  0.184  0.257  1.0
  Cu  Cu9  1  0.233  0.316  0.743  1.0
  Cu  Cu10  1  0.267  0.816  0.743  1.0
  Cu  Cu11  1  0.767  0.684  0.257  1.0
  F  F12  1  0.943  0.749  0.449  1.0
  F  F13  1  0.979  0.915  0.755  1.0
  F  F14  1  0.820  0.098  0.490  1.0
  F  F15  1  0.160  0.864  0.028  1.0
  F  F16  1  0.840  0.136  0.972  1.0
  F  F17  1  0.332  0.077  0.755  1.0
  F  F18  1  0.479  0.585  0.245  1.0
  F  F19  1  0.521  0.415  0.755  1.0
  F  F20  1  0.557  0.249  0.449  1.0
  F  F21  1  0.057  0.251  0.551  1.0
  F  F22  1  0.340  0.364  0.028  1.0
  F  F23  1  0.320  0.402  0.510  1.0
  F  F24  1  0.168  0.577  0.755  1.0
  F  F25  1  0.660  0.636  0.972  1.0
  F  F26  1  0.408  0.741  0.923  1.0
  F  F27  1  0.021  0.085  0.245  1.0
  F  F28  1  0.180  0.902  0.510  1.0
  F  F29  1  0.680  0.598  0.490  1.0
  F  F30  1  0.832  0.423  0.245  1.0
  F  F31  1  0.092  0.241  0.923  1.0
  F  F32  1  0.668  0.923  0.245  1.0
  F  F33  1  0.592  0.259  0.077  1.0
  F  F34  1  0.908  0.759  0.077  1.0
  F  F35  1  0.443  0.751  0.551  1.0
[/CIF]
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