The material described by K4MgCu3F12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. K(1) is bonded to two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), 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 Cu(1,1)F6 octahedra; faces with two equivalent Cu(2)F6 octahedra; and faces with two equivalent Cu(3)F6 octahedra. Mg(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(5) atoms to form MgF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra, corners with four equivalent Cu(3)F6 octahedra, and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with two equivalent Cu(3)F6 octahedra, corners with four equivalent Cu(2)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(4), and two equivalent F(5) atoms to form CuF6 octahedra that share corners with two equivalent Mg(1)F6 octahedra; corners with four Cu(1,1)F6 octahedra; and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Cu site, Cu(3) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(6) atoms to form CuF6 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. In the fourth Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with two equivalent Cu(3)F6 octahedra, corners with four equivalent Cu(2)F6 octahedra, and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent K(1), one Cu(1), and one Cu(2) atom. 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(3) atom. In the third F site, F(3) is bonded to four equivalent K(1), one Mg(1), and one Cu(3) atom to form distorted FK4MgCu octahedra that share corners with two equivalent F(3)K4MgCu octahedra, corners with four equivalent F(4)K4Cu2 octahedra, edges with two equivalent F(4)K4Cu2 octahedra, and edges with two equivalent F(3)K4MgCu octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth F site, F(4) is bonded to four equivalent K(1), one Cu(1), and one Cu(2) atom to form distorted FK4Cu2 octahedra that share corners with two equivalent F(4)K4Cu2 octahedra, corners with four equivalent F(3)K4MgCu octahedra, edges with two equivalent F(4)K4Cu2 octahedra, and edges with two equivalent F(3)K4MgCu octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth F site, F(5) is bonded in a distorted linear geometry to four equivalent K(1), one Mg(1), and one Cu(2) atom. In the sixth F site, F(6) is bonded in a distorted linear geometry to four equivalent K(1), one Cu(1), and one Cu(3) atom. is represented by the CIF card [CIF]
data_K4MgCu3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.864
_cell_length_b   5.864
_cell_length_c   8.026
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   87.278
_symmetry_Int_Tables_number   1
_cell_volume   275.689
_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  0.250  0.750  0.998  1.0
  K  K1  1  0.750  0.250  0.502  1.0
  K  K2  1  0.750  0.250  0.998  1.0
  K  K3  1  0.250  0.750  0.502  1.0
  Mg  Mg4  1  0.750  0.750  0.750  1.0
  Cu  Cu5  1  0.250  0.250  0.250  1.0
  Cu  Cu6  1  0.750  0.750  0.250  1.0
  Cu  Cu7  1  0.250  0.250  0.750  1.0
  F  F8  1  0.991  0.509  0.250  1.0
  F  F9  1  0.495  0.005  0.750  1.0
  F  F10  1  0.005  0.495  0.750  1.0
  F  F11  1  0.509  0.991  0.250  1.0
  F  F12  1  0.519  0.519  0.750  1.0
  F  F13  1  0.021  0.021  0.250  1.0
  F  F14  1  0.479  0.479  0.250  1.0
  F  F15  1  0.981  0.981  0.750  1.0
  F  F16  1  0.750  0.750  0.005  1.0
  F  F17  1  0.250  0.250  0.504  1.0
  F  F18  1  0.250  0.250  0.996  1.0
  F  F19  1  0.750  0.750  0.495  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 two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), 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 Cu(1,1)F6 octahedra; faces with two equivalent Cu(2)F6 octahedra; and faces with two equivalent Cu(3)F6 octahedra. Mg(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(5) atoms to form MgF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra, corners with four equivalent Cu(3)F6 octahedra, and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with two equivalent Cu(3)F6 octahedra, corners with four equivalent Cu(2)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(4), and two equivalent F(5) atoms to form CuF6 octahedra that share corners with two equivalent Mg(1)F6 octahedra; corners with four Cu(1,1)F6 octahedra; and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Cu site, Cu(3) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(6) atoms to form CuF6 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. In the fourth Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with two equivalent Cu(3)F6 octahedra, corners with four equivalent Cu(2)F6 octahedra, and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent K(1), one Cu(1), and one Cu(2) atom. 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(3) atom. In the third F site, F(3) is bonded to four equivalent K(1), one Mg(1), and one Cu(3) atom to form distorted FK4MgCu octahedra that share corners with two equivalent F(3)K4MgCu octahedra, corners with four equivalent F(4)K4Cu2 octahedra, edges with two equivalent F(4)K4Cu2 octahedra, and edges with two equivalent F(3)K4MgCu octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth F site, F(4) is bonded to four equivalent K(1), one Cu(1), and one Cu(2) atom to form distorted FK4Cu2 octahedra that share corners with two equivalent F(4)K4Cu2 octahedra, corners with four equivalent F(3)K4MgCu octahedra, edges with two equivalent F(4)K4Cu2 octahedra, and edges with two equivalent F(3)K4MgCu octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth F site, F(5) is bonded in a distorted linear geometry to four equivalent K(1), one Mg(1), and one Cu(2) atom. In the sixth F site, F(6) is bonded in a distorted linear geometry to four equivalent K(1), one Cu(1), and one Cu(3) atom. is represented by the CIF card [CIF]
data_K4MgCu3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.864
_cell_length_b   5.864
_cell_length_c   8.026
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   87.278
_symmetry_Int_Tables_number   1
_cell_volume   275.689
_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  0.250  0.750  0.998  1.0
  K  K1  1  0.750  0.250  0.502  1.0
  K  K2  1  0.750  0.250  0.998  1.0
  K  K3  1  0.250  0.750  0.502  1.0
  Mg  Mg4  1  0.750  0.750  0.750  1.0
  Cu  Cu5  1  0.250  0.250  0.250  1.0
  Cu  Cu6  1  0.750  0.750  0.250  1.0
  Cu  Cu7  1  0.250  0.250  0.750  1.0
  F  F8  1  0.991  0.509  0.250  1.0
  F  F9  1  0.495  0.005  0.750  1.0
  F  F10  1  0.005  0.495  0.750  1.0
  F  F11  1  0.509  0.991  0.250  1.0
  F  F12  1  0.519  0.519  0.750  1.0
  F  F13  1  0.021  0.021  0.250  1.0
  F  F14  1  0.479  0.479  0.250  1.0
  F  F15  1  0.981  0.981  0.750  1.0
  F  F16  1  0.750  0.750  0.005  1.0
  F  F17  1  0.250  0.250  0.504  1.0
  F  F18  1  0.250  0.250  0.996  1.0
  F  F19  1  0.750  0.750  0.495  1.0
[/CIF]
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