The crystal structure described by K3Zr2S(O2F3)3 crystallizes in the monoclinic C2/m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one O(1), one F(1), two equivalent F(3), and four equivalent F(5) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to one O(1), two equivalent O(2), one F(1), two equivalent F(5), and two equivalent F(6) atoms. In the third K site, K(3) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent F(3) atoms. Zr(1) is bonded in a 8-coordinate geometry to one O(4), one F(1), one F(2), one F(3), one F(4), one F(5), and two equivalent F(6) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted water-like geometry to one K(3) and one Zr(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one S(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to one K(2), one K(3), and one S(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(3) and one S(1) atom. There are six inequivalent F sites. In the first F site, F(4) is bonded in a bent 120 degrees geometry to two equivalent Zr(1) atoms. In the second F site, F(5) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Zr(1) atom. In the third F site, F(1) is bonded in a tetrahedral geometry to one K(1), one K(2), and two equivalent Zr(1) atoms. In the fourth F site, F(2) is bonded in a linear geometry to two equivalent Zr(1) atoms. In the fifth F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one K(3), and one Zr(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one K(2) and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3Zr2S(O2F3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.994
_cell_length_b   7.994
_cell_length_c   11.974
_cell_angle_alpha   69.100
_cell_angle_beta   69.100
_cell_angle_gamma   83.252
_symmetry_Int_Tables_number   1
_cell_volume   667.797
_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  0.668  0.668  0.339  1.0
  K  K1  1  0.332  0.332  0.661  1.0
  K  K2  1  0.322  0.322  0.277  1.0
  K  K3  1  0.678  0.678  0.723  1.0
  K  K4  1  0.799  0.201  0.000  1.0
  K  K5  1  0.201  0.799  0.000  1.0
  Zr  Zr6  1  0.764  0.111  0.387  1.0
  Zr  Zr7  1  0.236  0.889  0.613  1.0
  Zr  Zr8  1  0.889  0.236  0.613  1.0
  Zr  Zr9  1  0.111  0.764  0.387  1.0
  S  S10  1  0.710  0.710  0.997  1.0
  S  S11  1  0.290  0.290  0.003  1.0
  O  O12  1  0.592  0.592  0.122  1.0
  O  O13  1  0.408  0.408  0.878  1.0
  O  O14  1  0.411  0.180  0.074  1.0
  O  O15  1  0.589  0.820  0.926  1.0
  O  O16  1  0.820  0.589  0.926  1.0
  O  O17  1  0.180  0.411  0.074  1.0
  O  O18  1  0.825  0.825  0.013  1.0
  O  O19  1  0.175  0.175  0.987  1.0
  O  O20  1  0.316  0.868  0.193  1.0
  O  O21  1  0.684  0.132  0.807  1.0
  O  O22  1  0.132  0.684  0.807  1.0
  O  O23  1  0.868  0.316  0.193  1.0
  F  F24  1  0.818  0.818  0.464  1.0
  F  F25  1  0.182  0.182  0.536  1.0
  F  F26  1  0.500  0.000  0.500  1.0
  F  F27  1  0.000  0.500  0.500  1.0
  F  F28  1  0.701  0.036  0.261  1.0
  F  F29  1  0.299  0.964  0.739  1.0
  F  F30  1  0.964  0.299  0.739  1.0
  F  F31  1  0.036  0.701  0.261  1.0
  F  F32  1  0.965  0.965  0.701  1.0
  F  F33  1  0.035  0.035  0.299  1.0
  F  F34  1  0.605  0.327  0.389  1.0
  F  F35  1  0.395  0.673  0.611  1.0
  F  F36  1  0.673  0.395  0.611  1.0
  F  F37  1  0.327  0.605  0.389  1.0
  F  F38  1  0.730  0.058  0.588  1.0
  F  F39  1  0.270  0.942  0.412  1.0
  F  F40  1  0.942  0.270  0.412  1.0
  F  F41  1  0.058  0.730  0.588  1.0
[/CIF]
.
The crystal structure described by K3Zr2S(O2F3)3 crystallizes in the monoclinic C2/m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one O(1), one F(1), two equivalent F(3), and four equivalent F(5) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to one O(1), two equivalent O(2), one F(1), two equivalent F(5), and two equivalent F(6) atoms. In the third K site, K(3) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent F(3) atoms. Zr(1) is bonded in a 8-coordinate geometry to one O(4), one F(1), one F(2), one F(3), one F(4), one F(5), and two equivalent F(6) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted water-like geometry to one K(3) and one Zr(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one S(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to one K(2), one K(3), and one S(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(3) and one S(1) atom. There are six inequivalent F sites. In the first F site, F(4) is bonded in a bent 120 degrees geometry to two equivalent Zr(1) atoms. In the second F site, F(5) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Zr(1) atom. In the third F site, F(1) is bonded in a tetrahedral geometry to one K(1), one K(2), and two equivalent Zr(1) atoms. In the fourth F site, F(2) is bonded in a linear geometry to two equivalent Zr(1) atoms. In the fifth F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one K(3), and one Zr(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one K(2) and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3Zr2S(O2F3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.994
_cell_length_b   7.994
_cell_length_c   11.974
_cell_angle_alpha   69.100
_cell_angle_beta   69.100
_cell_angle_gamma   83.252
_symmetry_Int_Tables_number   1
_cell_volume   667.797
_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  0.668  0.668  0.339  1.0
  K  K1  1  0.332  0.332  0.661  1.0
  K  K2  1  0.322  0.322  0.277  1.0
  K  K3  1  0.678  0.678  0.723  1.0
  K  K4  1  0.799  0.201  0.000  1.0
  K  K5  1  0.201  0.799  0.000  1.0
  Zr  Zr6  1  0.764  0.111  0.387  1.0
  Zr  Zr7  1  0.236  0.889  0.613  1.0
  Zr  Zr8  1  0.889  0.236  0.613  1.0
  Zr  Zr9  1  0.111  0.764  0.387  1.0
  S  S10  1  0.710  0.710  0.997  1.0
  S  S11  1  0.290  0.290  0.003  1.0
  O  O12  1  0.592  0.592  0.122  1.0
  O  O13  1  0.408  0.408  0.878  1.0
  O  O14  1  0.411  0.180  0.074  1.0
  O  O15  1  0.589  0.820  0.926  1.0
  O  O16  1  0.820  0.589  0.926  1.0
  O  O17  1  0.180  0.411  0.074  1.0
  O  O18  1  0.825  0.825  0.013  1.0
  O  O19  1  0.175  0.175  0.987  1.0
  O  O20  1  0.316  0.868  0.193  1.0
  O  O21  1  0.684  0.132  0.807  1.0
  O  O22  1  0.132  0.684  0.807  1.0
  O  O23  1  0.868  0.316  0.193  1.0
  F  F24  1  0.818  0.818  0.464  1.0
  F  F25  1  0.182  0.182  0.536  1.0
  F  F26  1  0.500  0.000  0.500  1.0
  F  F27  1  0.000  0.500  0.500  1.0
  F  F28  1  0.701  0.036  0.261  1.0
  F  F29  1  0.299  0.964  0.739  1.0
  F  F30  1  0.964  0.299  0.739  1.0
  F  F31  1  0.036  0.701  0.261  1.0
  F  F32  1  0.965  0.965  0.701  1.0
  F  F33  1  0.035  0.035  0.299  1.0
  F  F34  1  0.605  0.327  0.389  1.0
  F  F35  1  0.395  0.673  0.611  1.0
  F  F36  1  0.673  0.395  0.611  1.0
  F  F37  1  0.327  0.605  0.389  1.0
  F  F38  1  0.730  0.058  0.588  1.0
  F  F39  1  0.270  0.942  0.412  1.0
  F  F40  1  0.942  0.270  0.412  1.0
  F  F41  1  0.058  0.730  0.588  1.0
[/CIF]
.