The crystal structure described by K4MgCu3F12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. K(1) is bonded to six equivalent F(1) and six equivalent F(2) 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 two equivalent Mg(1)F6 octahedra, and faces with six equivalent Cu(1)F6 octahedra. Mg(1) is bonded to six equivalent F(2) atoms to form MgF6 octahedra that share corners with six equivalent Cu(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(2) and four equivalent F(1) 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 two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent K(1) and two equivalent Cu(1) atoms to form a mixture of distorted corner and face-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent K(1), one Mg(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_K4MgCu3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.928
_cell_length_b   6.928
_cell_length_c   6.928
_cell_angle_alpha   109.473
_cell_angle_beta   109.470
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   256.016
_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  0.500  1.0
  K  K1  1  0.000  0.500  0.000  1.0
  K  K2  1  0.500  0.000  0.000  1.0
  K  K3  1  0.000  0.000  0.500  1.0
  Mg  Mg4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  Cu  Cu6  1  0.000  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  F  F8  1  0.250  0.500  0.750  1.0
  F  F9  1  0.249  0.249  0.000  1.0
  F  F10  1  0.000  0.751  0.751  1.0
  F  F11  1  0.000  0.249  0.249  1.0
  F  F12  1  0.249  0.000  0.249  1.0
  F  F13  1  0.751  0.751  0.000  1.0
  F  F14  1  0.751  1.000  0.751  1.0
  F  F15  1  0.750  0.500  0.250  1.0
  F  F16  1  0.500  0.750  0.250  1.0
  F  F17  1  0.500  0.250  0.750  1.0
  F  F18  1  0.750  0.250  0.500  1.0
  F  F19  1  0.250  0.750  0.500  1.0
[/CIF]
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The crystal structure described by K4MgCu3F12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. K(1) is bonded to six equivalent F(1) and six equivalent F(2) 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 two equivalent Mg(1)F6 octahedra, and faces with six equivalent Cu(1)F6 octahedra. Mg(1) is bonded to six equivalent F(2) atoms to form MgF6 octahedra that share corners with six equivalent Cu(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(2) and four equivalent F(1) 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 two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent K(1) and two equivalent Cu(1) atoms to form a mixture of distorted corner and face-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent K(1), one Mg(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_K4MgCu3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.928
_cell_length_b   6.928
_cell_length_c   6.928
_cell_angle_alpha   109.473
_cell_angle_beta   109.470
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   256.016
_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  0.500  1.0
  K  K1  1  0.000  0.500  0.000  1.0
  K  K2  1  0.500  0.000  0.000  1.0
  K  K3  1  0.000  0.000  0.500  1.0
  Mg  Mg4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  Cu  Cu6  1  0.000  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  F  F8  1  0.250  0.500  0.750  1.0
  F  F9  1  0.249  0.249  0.000  1.0
  F  F10  1  0.000  0.751  0.751  1.0
  F  F11  1  0.000  0.249  0.249  1.0
  F  F12  1  0.249  0.000  0.249  1.0
  F  F13  1  0.751  0.751  0.000  1.0
  F  F14  1  0.751  1.000  0.751  1.0
  F  F15  1  0.750  0.500  0.250  1.0
  F  F16  1  0.500  0.750  0.250  1.0
  F  F17  1  0.500  0.250  0.750  1.0
  F  F18  1  0.750  0.250  0.500  1.0
  F  F19  1  0.250  0.750  0.500  1.0
[/CIF]
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