The material described by ZrF4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(3), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(6), one F(7), and two equivalent F(5) atoms. There are seven inequivalent F sites. In the first F site, F(7) is bonded in a bent 150 degrees geometry to one Zr(1) and one Zr(2) atom. In the second F site, F(1) is bonded in a linear geometry to two equivalent Zr(2) atoms. In the third F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Zr(2) atoms. In the fourth F site, F(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one Zr(2) atom. In the fifth F site, F(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one Zr(2) atom. In the sixth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Zr(2) atoms. In the seventh F site, F(6) is bonded in a linear geometry to one Zr(1) and one Zr(2) atom. is represented by the CIF file [CIF]
data_ZrF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.734
_cell_length_b   7.734
_cell_length_c   7.727
_cell_angle_alpha   63.162
_cell_angle_beta   63.162
_cell_angle_gamma   80.394
_symmetry_Int_Tables_number   1
_cell_volume   367.621
_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
  Zr  Zr0  1  0.214  0.786  0.750  1.0
  Zr  Zr1  1  0.786  0.214  0.250  1.0
  Zr  Zr2  1  0.223  0.366  0.334  1.0
  Zr  Zr3  1  0.366  0.223  0.834  1.0
  Zr  Zr4  1  0.777  0.634  0.666  1.0
  Zr  Zr5  1  0.634  0.777  0.166  1.0
  F  F6  1  0.500  0.000  0.000  1.0
  F  F7  1  0.000  0.500  0.500  1.0
  F  F8  1  0.606  0.394  0.750  1.0
  F  F9  1  0.394  0.606  0.250  1.0
  F  F10  1  0.402  0.817  0.425  1.0
  F  F11  1  0.817  0.402  0.925  1.0
  F  F12  1  0.598  0.183  0.575  1.0
  F  F13  1  0.183  0.598  0.075  1.0
  F  F14  1  0.171  0.063  0.545  1.0
  F  F15  1  0.063  0.171  0.045  1.0
  F  F16  1  0.829  0.937  0.455  1.0
  F  F17  1  0.937  0.829  0.955  1.0
  F  F18  1  0.742  0.683  0.393  1.0
  F  F19  1  0.683  0.742  0.893  1.0
  F  F20  1  0.258  0.317  0.607  1.0
  F  F21  1  0.317  0.258  0.107  1.0
  F  F22  1  0.502  0.261  0.283  1.0
  F  F23  1  0.261  0.502  0.783  1.0
  F  F24  1  0.498  0.739  0.717  1.0
  F  F25  1  0.739  0.498  0.217  1.0
  F  F26  1  0.723  0.031  0.150  1.0
  F  F27  1  0.031  0.723  0.650  1.0
  F  F28  1  0.277  0.969  0.850  1.0
  F  F29  1  0.969  0.277  0.350  1.0
[/CIF]
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The material described by ZrF4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(3), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(6), one F(7), and two equivalent F(5) atoms. There are seven inequivalent F sites. In the first F site, F(7) is bonded in a bent 150 degrees geometry to one Zr(1) and one Zr(2) atom. In the second F site, F(1) is bonded in a linear geometry to two equivalent Zr(2) atoms. In the third F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Zr(2) atoms. In the fourth F site, F(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one Zr(2) atom. In the fifth F site, F(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one Zr(2) atom. In the sixth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Zr(2) atoms. In the seventh F site, F(6) is bonded in a linear geometry to one Zr(1) and one Zr(2) atom. is represented by the CIF file [CIF]
data_ZrF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.734
_cell_length_b   7.734
_cell_length_c   7.727
_cell_angle_alpha   63.162
_cell_angle_beta   63.162
_cell_angle_gamma   80.394
_symmetry_Int_Tables_number   1
_cell_volume   367.621
_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
  Zr  Zr0  1  0.214  0.786  0.750  1.0
  Zr  Zr1  1  0.786  0.214  0.250  1.0
  Zr  Zr2  1  0.223  0.366  0.334  1.0
  Zr  Zr3  1  0.366  0.223  0.834  1.0
  Zr  Zr4  1  0.777  0.634  0.666  1.0
  Zr  Zr5  1  0.634  0.777  0.166  1.0
  F  F6  1  0.500  0.000  0.000  1.0
  F  F7  1  0.000  0.500  0.500  1.0
  F  F8  1  0.606  0.394  0.750  1.0
  F  F9  1  0.394  0.606  0.250  1.0
  F  F10  1  0.402  0.817  0.425  1.0
  F  F11  1  0.817  0.402  0.925  1.0
  F  F12  1  0.598  0.183  0.575  1.0
  F  F13  1  0.183  0.598  0.075  1.0
  F  F14  1  0.171  0.063  0.545  1.0
  F  F15  1  0.063  0.171  0.045  1.0
  F  F16  1  0.829  0.937  0.455  1.0
  F  F17  1  0.937  0.829  0.955  1.0
  F  F18  1  0.742  0.683  0.393  1.0
  F  F19  1  0.683  0.742  0.893  1.0
  F  F20  1  0.258  0.317  0.607  1.0
  F  F21  1  0.317  0.258  0.107  1.0
  F  F22  1  0.502  0.261  0.283  1.0
  F  F23  1  0.261  0.502  0.783  1.0
  F  F24  1  0.498  0.739  0.717  1.0
  F  F25  1  0.739  0.498  0.217  1.0
  F  F26  1  0.723  0.031  0.150  1.0
  F  F27  1  0.031  0.723  0.650  1.0
  F  F28  1  0.277  0.969  0.850  1.0
  F  F29  1  0.969  0.277  0.350  1.0
[/CIF]
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