The crystal structure described by HfF4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(4), two equivalent F(5), and two equivalent F(7) atoms. In the second Hf site, Hf(2) is bonded in a 8-coordinate geometry to one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and two equivalent F(1) atoms. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Hf(2) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Hf(1) and one Hf(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Hf(2) atoms. In the fourth F site, F(4) is bonded in a linear geometry to one Hf(1) and one Hf(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Hf(1) and one Hf(2) atom. In the sixth F site, F(6) is bonded in a linear geometry to two equivalent Hf(2) atoms. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Hf(1) and one Hf(2) atom. is represented by the CIF file [CIF]
data_HfF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.631
_cell_length_b   7.639
_cell_length_c   7.639
_cell_angle_alpha   80.302
_cell_angle_beta   63.206
_cell_angle_gamma   63.206
_symmetry_Int_Tables_number   1
_cell_volume   354.473
_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
  Hf  Hf0  1  0.250  0.214  0.786  1.0
  Hf  Hf1  1  0.750  0.786  0.214  1.0
  Hf  Hf2  1  0.166  0.777  0.634  1.0
  Hf  Hf3  1  0.334  0.366  0.223  1.0
  Hf  Hf4  1  0.834  0.223  0.366  1.0
  Hf  Hf5  1  0.666  0.634  0.777  1.0
  F  F6  1  0.393  0.683  0.742  1.0
  F  F7  1  0.107  0.258  0.317  1.0
  F  F8  1  0.607  0.317  0.258  1.0
  F  F9  1  0.893  0.742  0.683  1.0
  F  F10  1  0.575  0.183  0.599  1.0
  F  F11  1  0.925  0.401  0.817  1.0
  F  F12  1  0.750  0.393  0.607  1.0
  F  F13  1  0.250  0.607  0.393  1.0
  F  F14  1  0.717  0.739  0.498  1.0
  F  F15  1  0.783  0.502  0.261  1.0
  F  F16  1  0.283  0.261  0.502  1.0
  F  F17  1  0.217  0.498  0.739  1.0
  F  F18  1  0.850  0.970  0.276  1.0
  F  F19  1  0.650  0.724  0.030  1.0
  F  F20  1  0.150  0.030  0.724  1.0
  F  F21  1  0.350  0.276  0.970  1.0
  F  F22  1  0.000  0.000  0.500  1.0
  F  F23  1  0.500  0.500  0.000  1.0
  F  F24  1  0.956  0.829  0.937  1.0
  F  F25  1  0.544  0.063  0.171  1.0
  F  F26  1  0.044  0.171  0.063  1.0
  F  F27  1  0.456  0.937  0.829  1.0
  F  F28  1  0.075  0.599  0.183  1.0
  F  F29  1  0.425  0.817  0.401  1.0
[/CIF]
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The crystal structure described by HfF4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(4), two equivalent F(5), and two equivalent F(7) atoms. In the second Hf site, Hf(2) is bonded in a 8-coordinate geometry to one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and two equivalent F(1) atoms. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Hf(2) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Hf(1) and one Hf(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Hf(2) atoms. In the fourth F site, F(4) is bonded in a linear geometry to one Hf(1) and one Hf(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Hf(1) and one Hf(2) atom. In the sixth F site, F(6) is bonded in a linear geometry to two equivalent Hf(2) atoms. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Hf(1) and one Hf(2) atom. is represented by the CIF file [CIF]
data_HfF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.631
_cell_length_b   7.639
_cell_length_c   7.639
_cell_angle_alpha   80.302
_cell_angle_beta   63.206
_cell_angle_gamma   63.206
_symmetry_Int_Tables_number   1
_cell_volume   354.473
_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
  Hf  Hf0  1  0.250  0.214  0.786  1.0
  Hf  Hf1  1  0.750  0.786  0.214  1.0
  Hf  Hf2  1  0.166  0.777  0.634  1.0
  Hf  Hf3  1  0.334  0.366  0.223  1.0
  Hf  Hf4  1  0.834  0.223  0.366  1.0
  Hf  Hf5  1  0.666  0.634  0.777  1.0
  F  F6  1  0.393  0.683  0.742  1.0
  F  F7  1  0.107  0.258  0.317  1.0
  F  F8  1  0.607  0.317  0.258  1.0
  F  F9  1  0.893  0.742  0.683  1.0
  F  F10  1  0.575  0.183  0.599  1.0
  F  F11  1  0.925  0.401  0.817  1.0
  F  F12  1  0.750  0.393  0.607  1.0
  F  F13  1  0.250  0.607  0.393  1.0
  F  F14  1  0.717  0.739  0.498  1.0
  F  F15  1  0.783  0.502  0.261  1.0
  F  F16  1  0.283  0.261  0.502  1.0
  F  F17  1  0.217  0.498  0.739  1.0
  F  F18  1  0.850  0.970  0.276  1.0
  F  F19  1  0.650  0.724  0.030  1.0
  F  F20  1  0.150  0.030  0.724  1.0
  F  F21  1  0.350  0.276  0.970  1.0
  F  F22  1  0.000  0.000  0.500  1.0
  F  F23  1  0.500  0.500  0.000  1.0
  F  F24  1  0.956  0.829  0.937  1.0
  F  F25  1  0.544  0.063  0.171  1.0
  F  F26  1  0.044  0.171  0.063  1.0
  F  F27  1  0.456  0.937  0.829  1.0
  F  F28  1  0.075  0.599  0.183  1.0
  F  F29  1  0.425  0.817  0.401  1.0
[/CIF]
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