The crystal structure described by K2MgCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to four equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, faces with four equivalent Mg(1)F6 octahedra, and faces with four equivalent Cu(1)F6 octahedra. Mg(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form MgF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Mg(1)F6 octahedra, and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form CuF6 octahedra that share corners with two equivalent Mg(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent K(1), one Mg(1), and one Cu(1) atom. In the second F site, F(2) is bonded to four equivalent K(1) and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing FK4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the third F site, F(3) is bonded in a distorted linear geometry to four equivalent K(1) and two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2MgCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.068
_cell_length_b   4.068
_cell_length_c   8.129
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   134.506
_cell_formula_units_Z   1
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  0.500  0.500  0.249  1.0
  K  K1  1  0.500  0.500  0.751  1.0
  Mg  Mg2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.000  0.000  0.252  1.0
  F  F5  1  0.000  0.000  0.748  1.0
  F  F6  1  0.000  0.500  0.000  1.0
  F  F7  1  0.000  0.500  0.500  1.0
  F  F8  1  0.500  0.000  0.000  1.0
  F  F9  1  0.500  0.000  0.500  1.0
[/CIF]
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The crystal structure described by K2MgCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to four equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, faces with four equivalent Mg(1)F6 octahedra, and faces with four equivalent Cu(1)F6 octahedra. Mg(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form MgF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Mg(1)F6 octahedra, and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form CuF6 octahedra that share corners with two equivalent Mg(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent K(1), one Mg(1), and one Cu(1) atom. In the second F site, F(2) is bonded to four equivalent K(1) and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing FK4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the third F site, F(3) is bonded in a distorted linear geometry to four equivalent K(1) and two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2MgCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.068
_cell_length_b   4.068
_cell_length_c   8.129
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   134.506
_cell_formula_units_Z   1
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  0.500  0.500  0.249  1.0
  K  K1  1  0.500  0.500  0.751  1.0
  Mg  Mg2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.000  0.000  0.252  1.0
  F  F5  1  0.000  0.000  0.748  1.0
  F  F6  1  0.000  0.500  0.000  1.0
  F  F7  1  0.000  0.500  0.500  1.0
  F  F8  1  0.500  0.000  0.000  1.0
  F  F9  1  0.500  0.000  0.500  1.0
[/CIF]
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