The compound described by Cs6Hf5(O2F13)2 crystallizes in the monoclinic C2/m space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one O(1), one F(3), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(4), two equivalent F(5), and two equivalent F(7) atoms. In the third Cs site, Cs(3) is bonded in a 9-coordinate geometry to one F(8), two equivalent F(1), two equivalent F(3), two equivalent F(6), and two equivalent F(7) atoms. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 8-coordinate geometry to one O(1), one F(3), two equivalent F(1), two equivalent F(2), and two equivalent F(7) atoms. In the second Hf site, Hf(2) is bonded in a 7-coordinate geometry to one O(2), two equivalent F(1), two equivalent F(5), and two equivalent F(6) atoms. In the third Hf site, Hf(3) is bonded in an octahedral geometry to two equivalent F(8) and four equivalent F(4) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1) and one Hf(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Hf(2) atom. There are eight inequivalent F sites. In the first F site, F(2) is bonded in a water-like geometry to two equivalent Hf(1) atoms. In the second F site, F(3) is bonded in a single-bond geometry to one Cs(1), two equivalent Cs(3), and one Hf(1) atom. In the third F site, F(4) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one Hf(3) atom. In the fourth F site, F(5) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one Hf(2) atom. In the fifth F site, F(6) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(3), and one Hf(2) atom. In the sixth F site, F(7) is bonded in a distorted single-bond geometry to one Cs(2), one Cs(3), and one Hf(1) atom. In the seventh F site, F(8) is bonded in a distorted linear geometry to one Cs(3) and one Hf(3) atom. In the eighth F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Cs(2), one Cs(3), one Hf(1), and one Hf(2) atom. is represented by the CIF card [CIF]
data_Cs6Hf5(O2F13)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.198
_cell_length_b   12.198
_cell_length_c   11.183
_cell_angle_alpha   68.024
_cell_angle_beta   68.024
_cell_angle_gamma   32.906
_symmetry_Int_Tables_number   1
_cell_volume   832.217
_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
  Cs  Cs0  1  0.863  0.863  0.089  1.0
  Cs  Cs1  1  0.137  0.137  0.911  1.0
  Cs  Cs2  1  0.426  0.426  0.730  1.0
  Cs  Cs3  1  0.574  0.574  0.270  1.0
  Cs  Cs4  1  0.334  0.334  0.426  1.0
  Cs  Cs5  1  0.666  0.666  0.574  1.0
  Hf  Hf6  1  0.068  0.068  0.535  1.0
  Hf  Hf7  1  0.932  0.932  0.465  1.0
  Hf  Hf8  1  0.204  0.204  0.236  1.0
  Hf  Hf9  1  0.796  0.796  0.764  1.0
  Hf  Hf10  1  0.500  0.500  0.000  1.0
  O  O11  1  0.042  0.042  0.752  1.0
  O  O12  1  0.958  0.958  0.248  1.0
  O  O13  1  0.288  0.288  0.048  1.0
  O  O14  1  0.712  0.712  0.952  1.0
  F  F15  1  0.310  0.965  0.382  1.0
  F  F16  1  0.965  0.310  0.382  1.0
  F  F17  1  0.690  0.035  0.618  1.0
  F  F18  1  0.035  0.690  0.618  1.0
  F  F19  1  0.966  0.966  0.614  1.0
  F  F20  1  0.034  0.034  0.386  1.0
  F  F21  1  0.137  0.137  0.604  1.0
  F  F22  1  0.863  0.863  0.396  1.0
  F  F23  1  0.332  0.743  0.075  1.0
  F  F24  1  0.743  0.332  0.075  1.0
  F  F25  1  0.668  0.257  0.925  1.0
  F  F26  1  0.257  0.668  0.925  1.0
  F  F27  1  0.375  0.995  0.121  1.0
  F  F28  1  0.995  0.375  0.121  1.0
  F  F29  1  0.625  0.005  0.879  1.0
  F  F30  1  0.005  0.625  0.879  1.0
  F  F31  1  0.453  0.070  0.267  1.0
  F  F32  1  0.070  0.453  0.267  1.0
  F  F33  1  0.547  0.930  0.733  1.0
  F  F34  1  0.930  0.547  0.733  1.0
  F  F35  1  0.321  0.774  0.591  1.0
  F  F36  1  0.774  0.321  0.591  1.0
  F  F37  1  0.679  0.226  0.409  1.0
  F  F38  1  0.226  0.679  0.409  1.0
  F  F39  1  0.579  0.579  0.840  1.0
  F  F40  1  0.421  0.421  0.160  1.0
[/CIF]
.
The compound described by Cs6Hf5(O2F13)2 crystallizes in the monoclinic C2/m space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one O(1), one F(3), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(4), two equivalent F(5), and two equivalent F(7) atoms. In the third Cs site, Cs(3) is bonded in a 9-coordinate geometry to one F(8), two equivalent F(1), two equivalent F(3), two equivalent F(6), and two equivalent F(7) atoms. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 8-coordinate geometry to one O(1), one F(3), two equivalent F(1), two equivalent F(2), and two equivalent F(7) atoms. In the second Hf site, Hf(2) is bonded in a 7-coordinate geometry to one O(2), two equivalent F(1), two equivalent F(5), and two equivalent F(6) atoms. In the third Hf site, Hf(3) is bonded in an octahedral geometry to two equivalent F(8) and four equivalent F(4) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1) and one Hf(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Hf(2) atom. There are eight inequivalent F sites. In the first F site, F(2) is bonded in a water-like geometry to two equivalent Hf(1) atoms. In the second F site, F(3) is bonded in a single-bond geometry to one Cs(1), two equivalent Cs(3), and one Hf(1) atom. In the third F site, F(4) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one Hf(3) atom. In the fourth F site, F(5) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one Hf(2) atom. In the fifth F site, F(6) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(3), and one Hf(2) atom. In the sixth F site, F(7) is bonded in a distorted single-bond geometry to one Cs(2), one Cs(3), and one Hf(1) atom. In the seventh F site, F(8) is bonded in a distorted linear geometry to one Cs(3) and one Hf(3) atom. In the eighth F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Cs(2), one Cs(3), one Hf(1), and one Hf(2) atom. is represented by the CIF card [CIF]
data_Cs6Hf5(O2F13)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.198
_cell_length_b   12.198
_cell_length_c   11.183
_cell_angle_alpha   68.024
_cell_angle_beta   68.024
_cell_angle_gamma   32.906
_symmetry_Int_Tables_number   1
_cell_volume   832.217
_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
  Cs  Cs0  1  0.863  0.863  0.089  1.0
  Cs  Cs1  1  0.137  0.137  0.911  1.0
  Cs  Cs2  1  0.426  0.426  0.730  1.0
  Cs  Cs3  1  0.574  0.574  0.270  1.0
  Cs  Cs4  1  0.334  0.334  0.426  1.0
  Cs  Cs5  1  0.666  0.666  0.574  1.0
  Hf  Hf6  1  0.068  0.068  0.535  1.0
  Hf  Hf7  1  0.932  0.932  0.465  1.0
  Hf  Hf8  1  0.204  0.204  0.236  1.0
  Hf  Hf9  1  0.796  0.796  0.764  1.0
  Hf  Hf10  1  0.500  0.500  0.000  1.0
  O  O11  1  0.042  0.042  0.752  1.0
  O  O12  1  0.958  0.958  0.248  1.0
  O  O13  1  0.288  0.288  0.048  1.0
  O  O14  1  0.712  0.712  0.952  1.0
  F  F15  1  0.310  0.965  0.382  1.0
  F  F16  1  0.965  0.310  0.382  1.0
  F  F17  1  0.690  0.035  0.618  1.0
  F  F18  1  0.035  0.690  0.618  1.0
  F  F19  1  0.966  0.966  0.614  1.0
  F  F20  1  0.034  0.034  0.386  1.0
  F  F21  1  0.137  0.137  0.604  1.0
  F  F22  1  0.863  0.863  0.396  1.0
  F  F23  1  0.332  0.743  0.075  1.0
  F  F24  1  0.743  0.332  0.075  1.0
  F  F25  1  0.668  0.257  0.925  1.0
  F  F26  1  0.257  0.668  0.925  1.0
  F  F27  1  0.375  0.995  0.121  1.0
  F  F28  1  0.995  0.375  0.121  1.0
  F  F29  1  0.625  0.005  0.879  1.0
  F  F30  1  0.005  0.625  0.879  1.0
  F  F31  1  0.453  0.070  0.267  1.0
  F  F32  1  0.070  0.453  0.267  1.0
  F  F33  1  0.547  0.930  0.733  1.0
  F  F34  1  0.930  0.547  0.733  1.0
  F  F35  1  0.321  0.774  0.591  1.0
  F  F36  1  0.774  0.321  0.591  1.0
  F  F37  1  0.679  0.226  0.409  1.0
  F  F38  1  0.226  0.679  0.409  1.0
  F  F39  1  0.579  0.579  0.840  1.0
  F  F40  1  0.421  0.421  0.160  1.0
[/CIF]
.