The compound described by KCrCuF6 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(4), two equivalent F(1), two equivalent F(5), and two equivalent F(6) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent F(2), two equivalent F(4), and two equivalent F(6) atoms to form CrF6 octahedra that share corners with two equivalent Cr(2)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. In the second Cr site, Cr(2) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(5) atoms to form CrF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-67°. Cu(1) is bonded to one F(1), one F(2), one F(5), one F(6), and two equivalent F(3) atoms to form distorted CuF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra, corners with two equivalent Cr(2)F6 octahedra, and corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-67°. There are six inequivalent F sites. In the first F site, F(6) is bonded in a 4-coordinate geometry to two equivalent K(1), one Cr(1), and one Cu(1) atom. In the second F site, F(1) is bonded to two equivalent K(1), one Cr(2), and one Cu(1) atom to form distorted corner-sharing FK2CrCu tetrahedra. In the third F site, F(2) is bonded in a distorted bent 120 degrees geometry to one K(1), one Cr(1), and one Cu(1) atom. In the fourth F site, F(3) is bonded in a distorted bent 120 degrees geometry to one K(1) and two equivalent Cu(1) atoms. In the fifth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one K(1), one Cr(1), and one Cr(2) atom. In the sixth F site, F(5) is bonded in a 2-coordinate geometry to two equivalent K(1), one Cr(2), and one Cu(1) atom. is represented by the CIF file [CIF]
data_KCrCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.188
_cell_length_b   6.845
_cell_length_c   7.429
_cell_angle_alpha   85.879
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   516.728
_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  0.115  0.502  0.243  1.0
  K  K1  1  0.615  0.998  0.757  1.0
  K  K2  1  0.885  0.498  0.757  1.0
  K  K3  1  0.385  0.002  0.243  1.0
  Cr  Cr4  1  0.000  0.000  0.500  1.0
  Cr  Cr5  1  0.500  0.500  0.500  1.0
  Cr  Cr6  1  0.000  0.000  0.000  1.0
  Cr  Cr7  1  0.500  0.500  0.000  1.0
  Cu  Cu8  1  0.733  0.181  0.255  1.0
  Cu  Cu9  1  0.233  0.319  0.745  1.0
  Cu  Cu10  1  0.267  0.819  0.745  1.0
  Cu  Cu11  1  0.767  0.681  0.255  1.0
  F  F12  1  0.835  0.135  0.973  1.0
  F  F13  1  0.335  0.365  0.027  1.0
  F  F14  1  0.165  0.865  0.027  1.0
  F  F15  1  0.665  0.635  0.973  1.0
  F  F16  1  0.181  0.901  0.512  1.0
  F  F17  1  0.681  0.599  0.488  1.0
  F  F18  1  0.819  0.099  0.488  1.0
  F  F19  1  0.319  0.401  0.512  1.0
  F  F20  1  0.670  0.920  0.244  1.0
  F  F21  1  0.170  0.580  0.756  1.0
  F  F22  1  0.330  0.080  0.756  1.0
  F  F23  1  0.830  0.420  0.244  1.0
  F  F24  1  0.977  0.913  0.755  1.0
  F  F25  1  0.477  0.587  0.245  1.0
  F  F26  1  0.023  0.087  0.245  1.0
  F  F27  1  0.523  0.413  0.755  1.0
  F  F28  1  0.911  0.756  0.077  1.0
  F  F29  1  0.411  0.744  0.923  1.0
  F  F30  1  0.089  0.244  0.923  1.0
  F  F31  1  0.589  0.256  0.077  1.0
  F  F32  1  0.442  0.757  0.554  1.0
  F  F33  1  0.942  0.743  0.446  1.0
  F  F34  1  0.558  0.243  0.446  1.0
  F  F35  1  0.058  0.257  0.554  1.0
[/CIF]
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The compound described by KCrCuF6 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(4), two equivalent F(1), two equivalent F(5), and two equivalent F(6) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent F(2), two equivalent F(4), and two equivalent F(6) atoms to form CrF6 octahedra that share corners with two equivalent Cr(2)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. In the second Cr site, Cr(2) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(5) atoms to form CrF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-67°. Cu(1) is bonded to one F(1), one F(2), one F(5), one F(6), and two equivalent F(3) atoms to form distorted CuF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra, corners with two equivalent Cr(2)F6 octahedra, and corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-67°. There are six inequivalent F sites. In the first F site, F(6) is bonded in a 4-coordinate geometry to two equivalent K(1), one Cr(1), and one Cu(1) atom. In the second F site, F(1) is bonded to two equivalent K(1), one Cr(2), and one Cu(1) atom to form distorted corner-sharing FK2CrCu tetrahedra. In the third F site, F(2) is bonded in a distorted bent 120 degrees geometry to one K(1), one Cr(1), and one Cu(1) atom. In the fourth F site, F(3) is bonded in a distorted bent 120 degrees geometry to one K(1) and two equivalent Cu(1) atoms. In the fifth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one K(1), one Cr(1), and one Cr(2) atom. In the sixth F site, F(5) is bonded in a 2-coordinate geometry to two equivalent K(1), one Cr(2), and one Cu(1) atom. is represented by the CIF file [CIF]
data_KCrCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.188
_cell_length_b   6.845
_cell_length_c   7.429
_cell_angle_alpha   85.879
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   516.728
_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  0.115  0.502  0.243  1.0
  K  K1  1  0.615  0.998  0.757  1.0
  K  K2  1  0.885  0.498  0.757  1.0
  K  K3  1  0.385  0.002  0.243  1.0
  Cr  Cr4  1  0.000  0.000  0.500  1.0
  Cr  Cr5  1  0.500  0.500  0.500  1.0
  Cr  Cr6  1  0.000  0.000  0.000  1.0
  Cr  Cr7  1  0.500  0.500  0.000  1.0
  Cu  Cu8  1  0.733  0.181  0.255  1.0
  Cu  Cu9  1  0.233  0.319  0.745  1.0
  Cu  Cu10  1  0.267  0.819  0.745  1.0
  Cu  Cu11  1  0.767  0.681  0.255  1.0
  F  F12  1  0.835  0.135  0.973  1.0
  F  F13  1  0.335  0.365  0.027  1.0
  F  F14  1  0.165  0.865  0.027  1.0
  F  F15  1  0.665  0.635  0.973  1.0
  F  F16  1  0.181  0.901  0.512  1.0
  F  F17  1  0.681  0.599  0.488  1.0
  F  F18  1  0.819  0.099  0.488  1.0
  F  F19  1  0.319  0.401  0.512  1.0
  F  F20  1  0.670  0.920  0.244  1.0
  F  F21  1  0.170  0.580  0.756  1.0
  F  F22  1  0.330  0.080  0.756  1.0
  F  F23  1  0.830  0.420  0.244  1.0
  F  F24  1  0.977  0.913  0.755  1.0
  F  F25  1  0.477  0.587  0.245  1.0
  F  F26  1  0.023  0.087  0.245  1.0
  F  F27  1  0.523  0.413  0.755  1.0
  F  F28  1  0.911  0.756  0.077  1.0
  F  F29  1  0.411  0.744  0.923  1.0
  F  F30  1  0.089  0.244  0.923  1.0
  F  F31  1  0.589  0.256  0.077  1.0
  F  F32  1  0.442  0.757  0.554  1.0
  F  F33  1  0.942  0.743  0.446  1.0
  F  F34  1  0.558  0.243  0.446  1.0
  F  F35  1  0.058  0.257  0.554  1.0
[/CIF]
.