The material described by K2UF6 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a body-centered cubic geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms. In the second K site, K(2) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. U(1) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one K(2), two equivalent K(1), and one U(1) atom to form distorted FK3U tetrahedra that share corners with four equivalent F(1)K3U tetrahedra, corners with six equivalent F(3)K2U2 tetrahedra, corners with six equivalent F(2)K3U tetrahedra, edges with two equivalent F(3)K2U2 tetrahedra, edges with two equivalent F(1)K3U tetrahedra, and edges with two equivalent F(2)K3U tetrahedra. In the second F site, F(2) is bonded to one K(1), two equivalent K(2), and one U(1) atom to form FK3U tetrahedra that share corners with four equivalent F(2)K3U tetrahedra, corners with six equivalent F(3)K2U2 tetrahedra, corners with six equivalent F(1)K3U tetrahedra, edges with two equivalent F(3)K2U2 tetrahedra, edges with two equivalent F(1)K3U tetrahedra, and edges with two equivalent F(2)K3U tetrahedra. In the third F site, F(3) is bonded to one K(1), one K(2), and two equivalent U(1) atoms to form FK2U2 tetrahedra that share corners with four equivalent F(3)K2U2 tetrahedra, corners with six equivalent F(1)K3U tetrahedra, corners with six equivalent F(2)K3U tetrahedra, edges with two equivalent F(3)K2U2 tetrahedra, edges with two equivalent F(1)K3U tetrahedra, and edges with two equivalent F(2)K3U tetrahedra. is represented by the CIF card [CIF]
data_K2UF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.193
_cell_length_b   7.193
_cell_length_c   7.209
_cell_angle_alpha   81.311
_cell_angle_beta   81.311
_cell_angle_gamma   120.612
_symmetry_Int_Tables_number   1
_cell_volume   305.671
_cell_formula_units_Z   2
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  0.910  0.090  0.750  1.0
  K  K1  1  0.242  0.758  0.750  1.0
  K  K2  1  0.090  0.910  0.250  1.0
  K  K3  1  0.758  0.242  0.250  1.0
  U  U4  1  0.580  0.420  0.750  1.0
  U  U5  1  0.420  0.580  0.250  1.0
  F  F6  1  0.898  0.747  0.632  1.0
  F  F7  1  0.102  0.253  0.368  1.0
  F  F8  1  0.621  0.173  0.626  1.0
  F  F9  1  0.475  0.334  0.110  1.0
  F  F10  1  0.666  0.525  0.390  1.0
  F  F11  1  0.334  0.475  0.610  1.0
  F  F12  1  0.525  0.666  0.890  1.0
  F  F13  1  0.173  0.621  0.126  1.0
  F  F14  1  0.379  0.827  0.374  1.0
  F  F15  1  0.253  0.102  0.868  1.0
  F  F16  1  0.747  0.898  0.132  1.0
  F  F17  1  0.827  0.379  0.874  1.0
[/CIF]
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The material described by K2UF6 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a body-centered cubic geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms. In the second K site, K(2) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. U(1) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one K(2), two equivalent K(1), and one U(1) atom to form distorted FK3U tetrahedra that share corners with four equivalent F(1)K3U tetrahedra, corners with six equivalent F(3)K2U2 tetrahedra, corners with six equivalent F(2)K3U tetrahedra, edges with two equivalent F(3)K2U2 tetrahedra, edges with two equivalent F(1)K3U tetrahedra, and edges with two equivalent F(2)K3U tetrahedra. In the second F site, F(2) is bonded to one K(1), two equivalent K(2), and one U(1) atom to form FK3U tetrahedra that share corners with four equivalent F(2)K3U tetrahedra, corners with six equivalent F(3)K2U2 tetrahedra, corners with six equivalent F(1)K3U tetrahedra, edges with two equivalent F(3)K2U2 tetrahedra, edges with two equivalent F(1)K3U tetrahedra, and edges with two equivalent F(2)K3U tetrahedra. In the third F site, F(3) is bonded to one K(1), one K(2), and two equivalent U(1) atoms to form FK2U2 tetrahedra that share corners with four equivalent F(3)K2U2 tetrahedra, corners with six equivalent F(1)K3U tetrahedra, corners with six equivalent F(2)K3U tetrahedra, edges with two equivalent F(3)K2U2 tetrahedra, edges with two equivalent F(1)K3U tetrahedra, and edges with two equivalent F(2)K3U tetrahedra. is represented by the CIF card [CIF]
data_K2UF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.193
_cell_length_b   7.193
_cell_length_c   7.209
_cell_angle_alpha   81.311
_cell_angle_beta   81.311
_cell_angle_gamma   120.612
_symmetry_Int_Tables_number   1
_cell_volume   305.671
_cell_formula_units_Z   2
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  0.910  0.090  0.750  1.0
  K  K1  1  0.242  0.758  0.750  1.0
  K  K2  1  0.090  0.910  0.250  1.0
  K  K3  1  0.758  0.242  0.250  1.0
  U  U4  1  0.580  0.420  0.750  1.0
  U  U5  1  0.420  0.580  0.250  1.0
  F  F6  1  0.898  0.747  0.632  1.0
  F  F7  1  0.102  0.253  0.368  1.0
  F  F8  1  0.621  0.173  0.626  1.0
  F  F9  1  0.475  0.334  0.110  1.0
  F  F10  1  0.666  0.525  0.390  1.0
  F  F11  1  0.334  0.475  0.610  1.0
  F  F12  1  0.525  0.666  0.890  1.0
  F  F13  1  0.173  0.621  0.126  1.0
  F  F14  1  0.379  0.827  0.374  1.0
  F  F15  1  0.253  0.102  0.868  1.0
  F  F16  1  0.747  0.898  0.132  1.0
  F  F17  1  0.827  0.379  0.874  1.0
[/CIF]
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