The material structure described by K2HfF6 crystallizes in the monoclinic Pm space group. There are twelve inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one F(24) and two equivalent F(4) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one F(14), two equivalent F(1), two equivalent F(11), and two equivalent F(5) atoms. In the third K site, K(3) is bonded in a 2-coordinate geometry to one F(20) and one F(7) atom. In the fourth K site, K(4) is bonded in a 3-coordinate geometry to one F(7) and two equivalent F(4) atoms. In the fifth K site, K(5) is bonded in a 9-coordinate geometry to one F(19), two equivalent F(10), two equivalent F(12), two equivalent F(3), and two equivalent F(9) atoms. In the sixth K site, K(6) is bonded in a 5-coordinate geometry to one F(23), two equivalent F(3), and two equivalent F(4) atoms. In the seventh K site, K(7) is bonded to one F(12), one F(24), two equivalent F(10), two equivalent F(16), two equivalent F(19), two equivalent F(21), and two equivalent F(9) atoms to form distorted KF12 cuboctahedra that share corners with two equivalent K(7)F12 cuboctahedra, corners with two equivalent K(11)F5 square pyramids,  a faceface with one Hf(3)F6 octahedra,  a faceface with one Hf(6)F6 octahedra, and faces with two equivalent Hf(5)F6 octahedra. In the eighth K site, K(8) is bonded in a 4-coordinate geometry to one F(14), one F(23), and two equivalent F(16) atoms. In the ninth K site, K(9) is bonded in a 5-coordinate geometry to one F(6), two equivalent F(16), and two equivalent F(4) atoms. In the tenth K site, K(10) is bonded in a 9-coordinate geometry to one F(18), two equivalent F(14), two equivalent F(17), two equivalent F(5), and two equivalent F(9) atoms. In the eleventh K site, K(11) is bonded to one F(20), two equivalent F(15), and two equivalent F(21) atoms to form distorted KF5 square pyramids that share corners with two equivalent K(7)F12 cuboctahedra, corners with two equivalent Hf(1)F6 octahedra, and corners with two equivalent Hf(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the twelfth K site, K(12) is bonded in a 9-coordinate geometry to one F(13), two equivalent F(10), two equivalent F(15), two equivalent F(17), and two equivalent F(21) atoms. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one F(22), one F(23), two equivalent F(15), and two equivalent F(2) atoms to form HfF6 octahedra that share  a cornercorner with one Hf(6)F6 octahedra, corners with two equivalent Hf(2)F6 octahedra, and corners with two equivalent K(11)F5 square pyramids. The corner-sharing octahedral tilt angles range from 4-11°. In the second Hf site, Hf(2) is bonded to one F(6), one F(8), two equivalent F(11), and two equivalent F(2) atoms to form distorted corner-sharing HfF6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the third Hf site, Hf(3) is bonded to one F(12), one F(13), two equivalent F(10), and two equivalent F(3) atoms to form HfF6 octahedra that share  a cornercorner with one Hf(4)F6 octahedra and  a faceface with one K(7)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth Hf site, Hf(4) is bonded to one F(13), one F(14), two equivalent F(17), and two equivalent F(5) atoms to form corner-sharing HfF6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth Hf site, Hf(5) is bonded to one F(18), one F(19), two equivalent F(16), and two equivalent F(9) atoms to form HfF6 octahedra that share faces with two equivalent K(7)F12 cuboctahedra. In the sixth Hf site, Hf(6) is bonded to one F(22), one F(24), two equivalent F(1), and two equivalent F(21) atoms to form HfF6 octahedra that share  a cornercorner with one Hf(1)F6 octahedra, corners with two equivalent K(11)F5 square pyramids, and  a faceface with one K(7)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are twenty-four inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one K(2) and one Hf(6) atom. In the second F site, F(2) is bonded in a linear geometry to one Hf(1) and one Hf(2) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one K(5), one K(6), and one Hf(3) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one K(1), one K(4), one K(6), and one K(9) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to one K(10), one K(2), and one Hf(4) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to one K(9) and one Hf(2) atom. In the seventh F site, F(7) is bonded in a linear geometry to one K(3) and one K(4) atom. In the eighth F site, F(8) is bonded in a single-bond geometry to one Hf(2) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one K(10), one K(5), one K(7), and one Hf(5) atom. In the tenth F site, F(10) is bonded in a 1-coordinate geometry to one K(12), one K(5), one K(7), and one Hf(3) atom. In the eleventh F site, F(11) is bonded in a distorted single-bond geometry to one K(2) and one Hf(2) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to one K(7), two equivalent K(5), and one Hf(3) atom. In the thirteenth F site, F(13) is bonded in a distorted linear geometry to one K(12), one Hf(3), and one Hf(4) atom. In the fourteenth F site, F(14) is bonded in a distorted single-bond geometry to one K(2), one K(8), two equivalent K(10), and one Hf(4) atom. In the fifteenth F site, F(15) is bonded in a distorted single-bond geometry to one K(11), one K(12), and one Hf(1) atom. In the sixteenth F site, F(16) is bonded in a 4-coordinate geometry to one K(7), one K(8), one K(9), and one Hf(5) atom. In the seventeenth F site, F(17) is bonded in a distorted single-bond geometry to one K(10), one K(12), and one Hf(4) atom. In the eighteenth F site, F(18) is bonded in a distorted water-like geometry to one K(10) and one Hf(5) atom. In the nineteenth F site, F(19) is bonded in a distorted water-like geometry to one K(5), two equivalent K(7), and one Hf(5) atom. In the twentieth F site, F(20) is bonded in a distorted linear geometry to one K(11) and one K(3) atom. In the twenty-first F site, F(21) is bonded in a 2-coordinate geometry to one K(11), one K(12), one K(7), and one Hf(6) atom. In the twenty-second F site, F(22) is bonded in a linear geometry to one Hf(1) and one Hf(6) atom. In the twenty-third F site, F(23) is bonded in a distorted single-bond geometry to one K(6), one K(8), and one Hf(1) atom. In the twenty-fourth F site, F(24) is bonded in a distorted single-bond geometry to one K(1), one K(7), and one Hf(6) atom. is represented by the CIF card [CIF]
data_K2HfF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.477
_cell_length_b   13.300
_cell_length_c   13.548
_cell_angle_alpha   64.954
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1057.362
_cell_formula_units_Z   6
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  0.500  0.795  0.215  1.0
  K  K1  1  0.500  0.427  0.284  1.0
  K  K2  1  0.000  0.672  0.503  1.0
  K  K3  1  0.000  0.818  0.114  1.0
  K  K4  1  0.000  0.960  0.532  1.0
  K  K5  1  0.500  0.040  0.208  1.0
  K  K6  1  0.500  0.932  0.740  1.0
  K  K7  1  0.500  0.217  0.767  1.0
  K  K8  1  0.000  0.096  0.023  1.0
  K  K9  1  0.000  0.361  0.520  1.0
  K  K10  1  0.000  0.566  0.895  1.0
  K  K11  1  0.500  0.589  0.742  1.0
  Hf  Hf12  1  0.500  0.343  0.011  1.0
  Hf  Hf13  1  0.000  0.255  0.244  1.0
  Hf  Hf14  1  0.500  0.839  0.497  1.0
  Hf  Hf15  1  0.500  0.500  0.509  1.0
  Hf  Hf16  1  0.000  0.077  0.743  1.0
  Hf  Hf17  1  0.500  0.666  0.002  1.0
  F  F18  1  0.286  0.603  0.116  1.0
  F  F19  1  0.277  0.288  0.133  1.0
  F  F20  1  0.723  0.288  0.133  1.0
  F  F21  1  0.714  0.603  0.116  1.0
  F  F22  1  0.724  0.877  0.388  1.0
  F  F23  1  0.741  0.957  0.123  1.0
  F  F24  1  0.713  0.525  0.395  1.0
  F  F25  1  0.000  0.117  0.225  1.0
  F  F26  1  0.000  0.718  0.308  1.0
  F  F27  1  0.000  0.416  0.180  1.0
  F  F28  1  0.259  0.957  0.123  1.0
  F  F29  1  0.287  0.525  0.395  1.0
  F  F30  1  0.220  0.123  0.627  1.0
  F  F31  1  0.276  0.877  0.388  1.0
  F  F32  1  0.289  0.790  0.616  1.0
  F  F33  1  0.213  0.229  0.353  1.0
  F  F34  1  0.500  0.987  0.495  1.0
  F  F35  1  0.500  0.668  0.502  1.0
  F  F36  1  0.500  0.344  0.533  1.0
  F  F37  1  0.787  0.229  0.353  1.0
  F  F38  1  0.711  0.790  0.616  1.0
  F  F39  1  0.780  0.123  0.627  1.0
  F  F40  1  0.719  0.401  0.903  1.0
  F  F41  1  0.770  0.039  0.852  1.0
  F  F42  1  0.720  0.465  0.620  1.0
  F  F43  1  0.000  0.232  0.734  1.0
  F  F44  1  0.000  0.929  0.739  1.0
  F  F45  1  0.000  0.599  0.708  1.0
  F  F46  1  0.230  0.039  0.852  1.0
  F  F47  1  0.280  0.465  0.620  1.0
  F  F48  1  0.281  0.401  0.903  1.0
  F  F49  1  0.297  0.701  0.881  1.0
  F  F50  1  0.500  0.495  0.013  1.0
  F  F51  1  0.500  0.201  0.000  1.0
  F  F52  1  0.500  0.812  0.002  1.0
  F  F53  1  0.703  0.701  0.881  1.0
[/CIF]
.
The material structure described by K2HfF6 crystallizes in the monoclinic Pm space group. There are twelve inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one F(24) and two equivalent F(4) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one F(14), two equivalent F(1), two equivalent F(11), and two equivalent F(5) atoms. In the third K site, K(3) is bonded in a 2-coordinate geometry to one F(20) and one F(7) atom. In the fourth K site, K(4) is bonded in a 3-coordinate geometry to one F(7) and two equivalent F(4) atoms. In the fifth K site, K(5) is bonded in a 9-coordinate geometry to one F(19), two equivalent F(10), two equivalent F(12), two equivalent F(3), and two equivalent F(9) atoms. In the sixth K site, K(6) is bonded in a 5-coordinate geometry to one F(23), two equivalent F(3), and two equivalent F(4) atoms. In the seventh K site, K(7) is bonded to one F(12), one F(24), two equivalent F(10), two equivalent F(16), two equivalent F(19), two equivalent F(21), and two equivalent F(9) atoms to form distorted KF12 cuboctahedra that share corners with two equivalent K(7)F12 cuboctahedra, corners with two equivalent K(11)F5 square pyramids,  a faceface with one Hf(3)F6 octahedra,  a faceface with one Hf(6)F6 octahedra, and faces with two equivalent Hf(5)F6 octahedra. In the eighth K site, K(8) is bonded in a 4-coordinate geometry to one F(14), one F(23), and two equivalent F(16) atoms. In the ninth K site, K(9) is bonded in a 5-coordinate geometry to one F(6), two equivalent F(16), and two equivalent F(4) atoms. In the tenth K site, K(10) is bonded in a 9-coordinate geometry to one F(18), two equivalent F(14), two equivalent F(17), two equivalent F(5), and two equivalent F(9) atoms. In the eleventh K site, K(11) is bonded to one F(20), two equivalent F(15), and two equivalent F(21) atoms to form distorted KF5 square pyramids that share corners with two equivalent K(7)F12 cuboctahedra, corners with two equivalent Hf(1)F6 octahedra, and corners with two equivalent Hf(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the twelfth K site, K(12) is bonded in a 9-coordinate geometry to one F(13), two equivalent F(10), two equivalent F(15), two equivalent F(17), and two equivalent F(21) atoms. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one F(22), one F(23), two equivalent F(15), and two equivalent F(2) atoms to form HfF6 octahedra that share  a cornercorner with one Hf(6)F6 octahedra, corners with two equivalent Hf(2)F6 octahedra, and corners with two equivalent K(11)F5 square pyramids. The corner-sharing octahedral tilt angles range from 4-11°. In the second Hf site, Hf(2) is bonded to one F(6), one F(8), two equivalent F(11), and two equivalent F(2) atoms to form distorted corner-sharing HfF6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the third Hf site, Hf(3) is bonded to one F(12), one F(13), two equivalent F(10), and two equivalent F(3) atoms to form HfF6 octahedra that share  a cornercorner with one Hf(4)F6 octahedra and  a faceface with one K(7)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth Hf site, Hf(4) is bonded to one F(13), one F(14), two equivalent F(17), and two equivalent F(5) atoms to form corner-sharing HfF6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth Hf site, Hf(5) is bonded to one F(18), one F(19), two equivalent F(16), and two equivalent F(9) atoms to form HfF6 octahedra that share faces with two equivalent K(7)F12 cuboctahedra. In the sixth Hf site, Hf(6) is bonded to one F(22), one F(24), two equivalent F(1), and two equivalent F(21) atoms to form HfF6 octahedra that share  a cornercorner with one Hf(1)F6 octahedra, corners with two equivalent K(11)F5 square pyramids, and  a faceface with one K(7)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are twenty-four inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one K(2) and one Hf(6) atom. In the second F site, F(2) is bonded in a linear geometry to one Hf(1) and one Hf(2) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one K(5), one K(6), and one Hf(3) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one K(1), one K(4), one K(6), and one K(9) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to one K(10), one K(2), and one Hf(4) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to one K(9) and one Hf(2) atom. In the seventh F site, F(7) is bonded in a linear geometry to one K(3) and one K(4) atom. In the eighth F site, F(8) is bonded in a single-bond geometry to one Hf(2) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one K(10), one K(5), one K(7), and one Hf(5) atom. In the tenth F site, F(10) is bonded in a 1-coordinate geometry to one K(12), one K(5), one K(7), and one Hf(3) atom. In the eleventh F site, F(11) is bonded in a distorted single-bond geometry to one K(2) and one Hf(2) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to one K(7), two equivalent K(5), and one Hf(3) atom. In the thirteenth F site, F(13) is bonded in a distorted linear geometry to one K(12), one Hf(3), and one Hf(4) atom. In the fourteenth F site, F(14) is bonded in a distorted single-bond geometry to one K(2), one K(8), two equivalent K(10), and one Hf(4) atom. In the fifteenth F site, F(15) is bonded in a distorted single-bond geometry to one K(11), one K(12), and one Hf(1) atom. In the sixteenth F site, F(16) is bonded in a 4-coordinate geometry to one K(7), one K(8), one K(9), and one Hf(5) atom. In the seventeenth F site, F(17) is bonded in a distorted single-bond geometry to one K(10), one K(12), and one Hf(4) atom. In the eighteenth F site, F(18) is bonded in a distorted water-like geometry to one K(10) and one Hf(5) atom. In the nineteenth F site, F(19) is bonded in a distorted water-like geometry to one K(5), two equivalent K(7), and one Hf(5) atom. In the twentieth F site, F(20) is bonded in a distorted linear geometry to one K(11) and one K(3) atom. In the twenty-first F site, F(21) is bonded in a 2-coordinate geometry to one K(11), one K(12), one K(7), and one Hf(6) atom. In the twenty-second F site, F(22) is bonded in a linear geometry to one Hf(1) and one Hf(6) atom. In the twenty-third F site, F(23) is bonded in a distorted single-bond geometry to one K(6), one K(8), and one Hf(1) atom. In the twenty-fourth F site, F(24) is bonded in a distorted single-bond geometry to one K(1), one K(7), and one Hf(6) atom. is represented by the CIF card [CIF]
data_K2HfF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.477
_cell_length_b   13.300
_cell_length_c   13.548
_cell_angle_alpha   64.954
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1057.362
_cell_formula_units_Z   6
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  0.500  0.795  0.215  1.0
  K  K1  1  0.500  0.427  0.284  1.0
  K  K2  1  0.000  0.672  0.503  1.0
  K  K3  1  0.000  0.818  0.114  1.0
  K  K4  1  0.000  0.960  0.532  1.0
  K  K5  1  0.500  0.040  0.208  1.0
  K  K6  1  0.500  0.932  0.740  1.0
  K  K7  1  0.500  0.217  0.767  1.0
  K  K8  1  0.000  0.096  0.023  1.0
  K  K9  1  0.000  0.361  0.520  1.0
  K  K10  1  0.000  0.566  0.895  1.0
  K  K11  1  0.500  0.589  0.742  1.0
  Hf  Hf12  1  0.500  0.343  0.011  1.0
  Hf  Hf13  1  0.000  0.255  0.244  1.0
  Hf  Hf14  1  0.500  0.839  0.497  1.0
  Hf  Hf15  1  0.500  0.500  0.509  1.0
  Hf  Hf16  1  0.000  0.077  0.743  1.0
  Hf  Hf17  1  0.500  0.666  0.002  1.0
  F  F18  1  0.286  0.603  0.116  1.0
  F  F19  1  0.277  0.288  0.133  1.0
  F  F20  1  0.723  0.288  0.133  1.0
  F  F21  1  0.714  0.603  0.116  1.0
  F  F22  1  0.724  0.877  0.388  1.0
  F  F23  1  0.741  0.957  0.123  1.0
  F  F24  1  0.713  0.525  0.395  1.0
  F  F25  1  0.000  0.117  0.225  1.0
  F  F26  1  0.000  0.718  0.308  1.0
  F  F27  1  0.000  0.416  0.180  1.0
  F  F28  1  0.259  0.957  0.123  1.0
  F  F29  1  0.287  0.525  0.395  1.0
  F  F30  1  0.220  0.123  0.627  1.0
  F  F31  1  0.276  0.877  0.388  1.0
  F  F32  1  0.289  0.790  0.616  1.0
  F  F33  1  0.213  0.229  0.353  1.0
  F  F34  1  0.500  0.987  0.495  1.0
  F  F35  1  0.500  0.668  0.502  1.0
  F  F36  1  0.500  0.344  0.533  1.0
  F  F37  1  0.787  0.229  0.353  1.0
  F  F38  1  0.711  0.790  0.616  1.0
  F  F39  1  0.780  0.123  0.627  1.0
  F  F40  1  0.719  0.401  0.903  1.0
  F  F41  1  0.770  0.039  0.852  1.0
  F  F42  1  0.720  0.465  0.620  1.0
  F  F43  1  0.000  0.232  0.734  1.0
  F  F44  1  0.000  0.929  0.739  1.0
  F  F45  1  0.000  0.599  0.708  1.0
  F  F46  1  0.230  0.039  0.852  1.0
  F  F47  1  0.280  0.465  0.620  1.0
  F  F48  1  0.281  0.401  0.903  1.0
  F  F49  1  0.297  0.701  0.881  1.0
  F  F50  1  0.500  0.495  0.013  1.0
  F  F51  1  0.500  0.201  0.000  1.0
  F  F52  1  0.500  0.812  0.002  1.0
  F  F53  1  0.703  0.701  0.881  1.0
[/CIF]
.