The material structure described by K2Zr3OF12 crystallizes in the trigonal R-3m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded to six equivalent F(2) and six equivalent F(3) atoms to form face-sharing KF12 cuboctahedra. In the second K site, K(2) is bonded to six equivalent F(1) and six equivalent F(4) atoms to form distorted corner-sharing KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. In the third K site, K(3) is bonded to three equivalent F(2) and three equivalent F(4) atoms to form a mixture of corner and face-sharing KF6 octahedra. Zr(1) is bonded in a 8-coordinate geometry to one O(1), one F(4), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. O(1) is bonded in a trigonal planar geometry to three equivalent Zr(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one K(2) and two equivalent Zr(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one K(1), one K(3), and two equivalent Zr(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one K(1) and two equivalent Zr(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one K(2), one K(3), and one Zr(1) atom. is represented by the CIF file [CIF]
data_K2Zr3OF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.777
_cell_length_b   10.777
_cell_length_c   10.777
_cell_angle_alpha   42.532
_cell_angle_beta   42.532
_cell_angle_gamma   42.532
_symmetry_Int_Tables_number   1
_cell_volume   517.972
_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  0.000  0.000  0.000  1.0
  K  K1  1  0.500  0.500  0.500  1.0
  K  K2  1  0.138  0.138  0.138  1.0
  K  K3  1  0.862  0.862  0.862  1.0
  Zr  Zr4  1  0.578  0.578  0.032  1.0
  Zr  Zr5  1  0.032  0.578  0.578  1.0
  Zr  Zr6  1  0.578  0.032  0.578  1.0
  Zr  Zr7  1  0.422  0.968  0.422  1.0
  Zr  Zr8  1  0.968  0.422  0.422  1.0
  Zr  Zr9  1  0.422  0.422  0.968  1.0
  O  O10  1  0.715  0.715  0.715  1.0
  O  O11  1  0.285  0.285  0.285  1.0
  F  F12  1  0.704  0.704  0.368  1.0
  F  F13  1  0.368  0.704  0.704  1.0
  F  F14  1  0.704  0.368  0.704  1.0
  F  F15  1  0.296  0.632  0.296  1.0
  F  F16  1  0.296  0.296  0.632  1.0
  F  F17  1  0.632  0.296  0.296  1.0
  F  F18  1  0.915  0.915  0.402  1.0
  F  F19  1  0.402  0.915  0.915  1.0
  F  F20  1  0.650  0.350  0.000  1.0
  F  F21  1  0.350  0.000  0.650  1.0
  F  F22  1  0.000  0.650  0.350  1.0
  F  F23  1  0.350  0.650  0.000  1.0
  F  F24  1  0.650  0.000  0.350  1.0
  F  F25  1  0.000  0.350  0.650  1.0
  F  F26  1  0.912  0.348  0.348  1.0
  F  F27  1  0.348  0.348  0.912  1.0
  F  F28  1  0.348  0.912  0.348  1.0
  F  F29  1  0.652  0.088  0.652  1.0
  F  F30  1  0.088  0.652  0.652  1.0
  F  F31  1  0.652  0.652  0.088  1.0
  F  F32  1  0.598  0.085  0.085  1.0
  F  F33  1  0.085  0.085  0.598  1.0
  F  F34  1  0.085  0.598  0.085  1.0
  F  F35  1  0.915  0.402  0.915  1.0
[/CIF]
.
The material structure described by K2Zr3OF12 crystallizes in the trigonal R-3m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded to six equivalent F(2) and six equivalent F(3) atoms to form face-sharing KF12 cuboctahedra. In the second K site, K(2) is bonded to six equivalent F(1) and six equivalent F(4) atoms to form distorted corner-sharing KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. In the third K site, K(3) is bonded to three equivalent F(2) and three equivalent F(4) atoms to form a mixture of corner and face-sharing KF6 octahedra. Zr(1) is bonded in a 8-coordinate geometry to one O(1), one F(4), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. O(1) is bonded in a trigonal planar geometry to three equivalent Zr(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one K(2) and two equivalent Zr(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one K(1), one K(3), and two equivalent Zr(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one K(1) and two equivalent Zr(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one K(2), one K(3), and one Zr(1) atom. is represented by the CIF file [CIF]
data_K2Zr3OF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.777
_cell_length_b   10.777
_cell_length_c   10.777
_cell_angle_alpha   42.532
_cell_angle_beta   42.532
_cell_angle_gamma   42.532
_symmetry_Int_Tables_number   1
_cell_volume   517.972
_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  0.000  0.000  0.000  1.0
  K  K1  1  0.500  0.500  0.500  1.0
  K  K2  1  0.138  0.138  0.138  1.0
  K  K3  1  0.862  0.862  0.862  1.0
  Zr  Zr4  1  0.578  0.578  0.032  1.0
  Zr  Zr5  1  0.032  0.578  0.578  1.0
  Zr  Zr6  1  0.578  0.032  0.578  1.0
  Zr  Zr7  1  0.422  0.968  0.422  1.0
  Zr  Zr8  1  0.968  0.422  0.422  1.0
  Zr  Zr9  1  0.422  0.422  0.968  1.0
  O  O10  1  0.715  0.715  0.715  1.0
  O  O11  1  0.285  0.285  0.285  1.0
  F  F12  1  0.704  0.704  0.368  1.0
  F  F13  1  0.368  0.704  0.704  1.0
  F  F14  1  0.704  0.368  0.704  1.0
  F  F15  1  0.296  0.632  0.296  1.0
  F  F16  1  0.296  0.296  0.632  1.0
  F  F17  1  0.632  0.296  0.296  1.0
  F  F18  1  0.915  0.915  0.402  1.0
  F  F19  1  0.402  0.915  0.915  1.0
  F  F20  1  0.650  0.350  0.000  1.0
  F  F21  1  0.350  0.000  0.650  1.0
  F  F22  1  0.000  0.650  0.350  1.0
  F  F23  1  0.350  0.650  0.000  1.0
  F  F24  1  0.650  0.000  0.350  1.0
  F  F25  1  0.000  0.350  0.650  1.0
  F  F26  1  0.912  0.348  0.348  1.0
  F  F27  1  0.348  0.348  0.912  1.0
  F  F28  1  0.348  0.912  0.348  1.0
  F  F29  1  0.652  0.088  0.652  1.0
  F  F30  1  0.088  0.652  0.652  1.0
  F  F31  1  0.652  0.652  0.088  1.0
  F  F32  1  0.598  0.085  0.085  1.0
  F  F33  1  0.085  0.085  0.598  1.0
  F  F34  1  0.085  0.598  0.085  1.0
  F  F35  1  0.915  0.402  0.915  1.0
[/CIF]
.