The material described by K4MgCu3F12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. K(1) is bonded to one F(5), one F(7), two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(6) 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, faces with two equivalent Cu(2)F6 octahedra, and faces with four equivalent Cu(1)F6 octahedra. Mg(1) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(7) atoms to form MgF6 octahedra that share corners with two equivalent Mg(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra, and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(3), one F(4), two equivalent F(2), and two equivalent F(6) atoms to form CuF6 octahedra that share  a cornercorner with one Mg(1)F6 octahedra,  a cornercorner with one Cu(2)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. In the second Cu site, Cu(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(5) atoms to form CuF6 octahedra that share corners with two equivalent Mg(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra, and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are seven 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(2) 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 edge, face, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-60°. In the third F site, F(3) is bonded to four equivalent K(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted edge, face, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth F site, F(4) is bonded in a distorted linear geometry to four equivalent K(1), one Mg(1), and one Cu(1) atom. In the fifth F site, F(5) is bonded to four equivalent K(1) and two equivalent Cu(2) atoms to form a mixture of distorted edge, face, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the sixth F site, F(6) is bonded to four equivalent K(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, face, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the seventh F site, F(7) 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_K4MgCu3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.093
_cell_length_b   9.093
_cell_length_c   4.102
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   127.091
_symmetry_Int_Tables_number   1
_cell_volume   270.503
_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  0.874  0.622  0.500  1.0
  K  K1  1  0.622  0.874  0.500  1.0
  K  K2  1  0.378  0.126  0.500  1.0
  K  K3  1  0.126  0.378  0.500  1.0
  Mg  Mg4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.751  0.249  0.000  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.249  0.751  0.000  1.0
  F  F8  1  0.250  0.250  0.000  1.0
  F  F9  1  0.000  0.500  0.000  1.0
  F  F10  1  0.750  0.750  0.000  1.0
  F  F11  1  0.500  0.000  0.000  1.0
  F  F12  1  0.628  0.372  0.000  1.0
  F  F13  1  0.372  0.628  0.000  1.0
  F  F14  1  0.123  0.877  0.000  1.0
  F  F15  1  0.877  0.123  0.000  1.0
  F  F16  1  0.500  0.500  0.500  1.0
  F  F17  1  0.249  0.751  0.500  1.0
  F  F18  1  0.000  0.000  0.500  1.0
  F  F19  1  0.751  0.249  0.500  1.0
[/CIF]
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The material described by K4MgCu3F12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. K(1) is bonded to one F(5), one F(7), two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(6) 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, faces with two equivalent Cu(2)F6 octahedra, and faces with four equivalent Cu(1)F6 octahedra. Mg(1) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(7) atoms to form MgF6 octahedra that share corners with two equivalent Mg(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra, and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(3), one F(4), two equivalent F(2), and two equivalent F(6) atoms to form CuF6 octahedra that share  a cornercorner with one Mg(1)F6 octahedra,  a cornercorner with one Cu(2)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. In the second Cu site, Cu(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(5) atoms to form CuF6 octahedra that share corners with two equivalent Mg(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra, and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are seven 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(2) 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 edge, face, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-60°. In the third F site, F(3) is bonded to four equivalent K(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted edge, face, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth F site, F(4) is bonded in a distorted linear geometry to four equivalent K(1), one Mg(1), and one Cu(1) atom. In the fifth F site, F(5) is bonded to four equivalent K(1) and two equivalent Cu(2) atoms to form a mixture of distorted edge, face, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the sixth F site, F(6) is bonded to four equivalent K(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, face, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the seventh F site, F(7) 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_K4MgCu3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.093
_cell_length_b   9.093
_cell_length_c   4.102
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   127.091
_symmetry_Int_Tables_number   1
_cell_volume   270.503
_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  0.874  0.622  0.500  1.0
  K  K1  1  0.622  0.874  0.500  1.0
  K  K2  1  0.378  0.126  0.500  1.0
  K  K3  1  0.126  0.378  0.500  1.0
  Mg  Mg4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.751  0.249  0.000  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.249  0.751  0.000  1.0
  F  F8  1  0.250  0.250  0.000  1.0
  F  F9  1  0.000  0.500  0.000  1.0
  F  F10  1  0.750  0.750  0.000  1.0
  F  F11  1  0.500  0.000  0.000  1.0
  F  F12  1  0.628  0.372  0.000  1.0
  F  F13  1  0.372  0.628  0.000  1.0
  F  F14  1  0.123  0.877  0.000  1.0
  F  F15  1  0.877  0.123  0.000  1.0
  F  F16  1  0.500  0.500  0.500  1.0
  F  F17  1  0.249  0.751  0.500  1.0
  F  F18  1  0.000  0.000  0.500  1.0
  F  F19  1  0.751  0.249  0.500  1.0
[/CIF]
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