The material described by ZrH6(OF3)2 crystallizes in the monoclinic C2/c space group. Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one F(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(1) and one F(1) atom. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one F(3) atom. O(1) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Zr(1), one H(1), and one H(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to two equivalent Zr(1) atoms. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Zr(1) and one H(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrH6(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.377
_cell_length_b   7.377
_cell_length_c   6.819
_cell_angle_alpha   78.783
_cell_angle_beta   78.783
_cell_angle_gamma   120.025
_symmetry_Int_Tables_number   1
_cell_volume   296.010
_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
  Zr  Zr0  1  0.047  0.953  0.750  1.0
  Zr  Zr1  1  0.953  0.047  0.250  1.0
  H  H2  1  0.384  0.850  0.874  1.0
  H  H3  1  0.850  0.384  0.374  1.0
  H  H4  1  0.616  0.150  0.126  1.0
  H  H5  1  0.150  0.616  0.626  1.0
  H  H6  1  0.596  0.241  0.564  1.0
  H  H7  1  0.241  0.596  0.064  1.0
  H  H8  1  0.404  0.759  0.436  1.0
  H  H9  1  0.759  0.404  0.936  1.0
  H  H10  1  0.523  0.730  0.944  1.0
  H  H11  1  0.730  0.523  0.444  1.0
  H  H12  1  0.477  0.270  0.056  1.0
  H  H13  1  0.270  0.477  0.556  1.0
  O  O14  1  0.612  0.256  0.009  1.0
  O  O15  1  0.256  0.612  0.509  1.0
  O  O16  1  0.388  0.744  0.991  1.0
  O  O17  1  0.744  0.388  0.491  1.0
  F  F18  1  0.996  0.629  0.800  1.0
  F  F19  1  0.629  0.996  0.300  1.0
  F  F20  1  0.004  0.371  0.200  1.0
  F  F21  1  0.371  0.004  0.700  1.0
  F  F22  1  0.934  0.114  0.938  1.0
  F  F23  1  0.114  0.934  0.438  1.0
  F  F24  1  0.066  0.886  0.062  1.0
  F  F25  1  0.886  0.066  0.562  1.0
  F  F26  1  0.709  0.716  0.896  1.0
  F  F27  1  0.716  0.709  0.396  1.0
  F  F28  1  0.291  0.284  0.104  1.0
  F  F29  1  0.284  0.291  0.604  1.0
[/CIF]
.
The material described by ZrH6(OF3)2 crystallizes in the monoclinic C2/c space group. Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one F(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(1) and one F(1) atom. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one F(3) atom. O(1) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Zr(1), one H(1), and one H(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to two equivalent Zr(1) atoms. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Zr(1) and one H(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrH6(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.377
_cell_length_b   7.377
_cell_length_c   6.819
_cell_angle_alpha   78.783
_cell_angle_beta   78.783
_cell_angle_gamma   120.025
_symmetry_Int_Tables_number   1
_cell_volume   296.010
_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
  Zr  Zr0  1  0.047  0.953  0.750  1.0
  Zr  Zr1  1  0.953  0.047  0.250  1.0
  H  H2  1  0.384  0.850  0.874  1.0
  H  H3  1  0.850  0.384  0.374  1.0
  H  H4  1  0.616  0.150  0.126  1.0
  H  H5  1  0.150  0.616  0.626  1.0
  H  H6  1  0.596  0.241  0.564  1.0
  H  H7  1  0.241  0.596  0.064  1.0
  H  H8  1  0.404  0.759  0.436  1.0
  H  H9  1  0.759  0.404  0.936  1.0
  H  H10  1  0.523  0.730  0.944  1.0
  H  H11  1  0.730  0.523  0.444  1.0
  H  H12  1  0.477  0.270  0.056  1.0
  H  H13  1  0.270  0.477  0.556  1.0
  O  O14  1  0.612  0.256  0.009  1.0
  O  O15  1  0.256  0.612  0.509  1.0
  O  O16  1  0.388  0.744  0.991  1.0
  O  O17  1  0.744  0.388  0.491  1.0
  F  F18  1  0.996  0.629  0.800  1.0
  F  F19  1  0.629  0.996  0.300  1.0
  F  F20  1  0.004  0.371  0.200  1.0
  F  F21  1  0.371  0.004  0.700  1.0
  F  F22  1  0.934  0.114  0.938  1.0
  F  F23  1  0.114  0.934  0.438  1.0
  F  F24  1  0.066  0.886  0.062  1.0
  F  F25  1  0.886  0.066  0.562  1.0
  F  F26  1  0.709  0.716  0.896  1.0
  F  F27  1  0.716  0.709  0.396  1.0
  F  F28  1  0.291  0.284  0.104  1.0
  F  F29  1  0.284  0.291  0.604  1.0
[/CIF]
.