The crystal structure described by MgZr2H12(OF3)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a rectangular see-saw-like geometry to two equivalent F(5) and two equivalent F(6) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(6) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(2) and one F(1) atom. In the second H site, H(2) is bonded in a linear geometry to one O(1) and one F(2) atom. In the third H site, H(3) is bonded in a distorted linear geometry to one O(1) and one F(1) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(2) and one F(2) atom. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(2) and one F(5) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(1) and one F(6) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one H(2), one H(3), and one H(6) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one H(1), one H(4), and one H(5) atom. There are six 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(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Zr(2), one H(2), and one H(4) atom. In the third F site, F(3) is bonded in a water-like geometry to one Zr(1) and one Zr(2) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Zr(1) and one Zr(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one Zr(1), and one H(5) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Mg(1), one Zr(2), and one H(6) atom. is represented by the CIF card [CIF]
data_MgZr2H12(OF3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.917
_cell_length_b   7.231
_cell_length_c   7.578
_cell_angle_alpha   61.502
_cell_angle_beta   79.218
_cell_angle_gamma   66.915
_symmetry_Int_Tables_number   1
_cell_volume   306.429
_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
  Mg  Mg0  1  0.250  0.493  0.014  1.0
  Zr  Zr1  1  0.250  0.961  0.078  1.0
  Zr  Zr2  1  0.750  0.034  0.932  1.0
  H  H3  1  0.111  0.630  0.492  1.0
  H  H4  1  0.656  0.130  0.510  1.0
  H  H5  1  0.844  0.360  0.510  1.0
  H  H6  1  0.389  0.877  0.492  1.0
  H  H7  1  0.455  0.395  0.391  1.0
  H  H8  1  0.923  0.778  0.611  1.0
  H  H9  1  0.577  0.612  0.611  1.0
  H  H10  1  0.045  0.214  0.391  1.0
  H  H11  1  0.038  0.497  0.735  1.0
  H  H12  1  0.579  0.237  0.265  1.0
  H  H13  1  0.921  0.497  0.265  1.0
  H  H14  1  0.462  0.767  0.735  1.0
  O  O15  1  0.959  0.361  0.400  1.0
  O  O16  1  0.508  0.773  0.597  1.0
  O  O17  1  0.992  0.629  0.597  1.0
  O  O18  1  0.541  0.239  0.400  1.0
  F  F19  1  0.214  0.032  0.347  1.0
  F  F20  1  0.680  0.377  0.652  1.0
  F  F21  1  0.820  0.971  0.652  1.0
  F  F22  1  0.286  0.622  0.347  1.0
  F  F23  1  0.056  0.072  0.822  1.0
  F  F24  1  0.581  0.826  0.179  1.0
  F  F25  1  0.919  0.995  0.179  1.0
  F  F26  1  0.444  0.106  0.822  1.0
  F  F27  1  0.111  0.346  0.951  1.0
  F  F28  1  0.524  0.268  0.057  1.0
  F  F29  1  0.976  0.675  0.057  1.0
  F  F30  1  0.389  0.703  0.951  1.0
[/CIF]
.
The crystal structure described by MgZr2H12(OF3)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a rectangular see-saw-like geometry to two equivalent F(5) and two equivalent F(6) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(6) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(2) and one F(1) atom. In the second H site, H(2) is bonded in a linear geometry to one O(1) and one F(2) atom. In the third H site, H(3) is bonded in a distorted linear geometry to one O(1) and one F(1) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(2) and one F(2) atom. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(2) and one F(5) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(1) and one F(6) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one H(2), one H(3), and one H(6) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one H(1), one H(4), and one H(5) atom. There are six 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(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Zr(2), one H(2), and one H(4) atom. In the third F site, F(3) is bonded in a water-like geometry to one Zr(1) and one Zr(2) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Zr(1) and one Zr(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one Zr(1), and one H(5) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Mg(1), one Zr(2), and one H(6) atom. is represented by the CIF card [CIF]
data_MgZr2H12(OF3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.917
_cell_length_b   7.231
_cell_length_c   7.578
_cell_angle_alpha   61.502
_cell_angle_beta   79.218
_cell_angle_gamma   66.915
_symmetry_Int_Tables_number   1
_cell_volume   306.429
_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
  Mg  Mg0  1  0.250  0.493  0.014  1.0
  Zr  Zr1  1  0.250  0.961  0.078  1.0
  Zr  Zr2  1  0.750  0.034  0.932  1.0
  H  H3  1  0.111  0.630  0.492  1.0
  H  H4  1  0.656  0.130  0.510  1.0
  H  H5  1  0.844  0.360  0.510  1.0
  H  H6  1  0.389  0.877  0.492  1.0
  H  H7  1  0.455  0.395  0.391  1.0
  H  H8  1  0.923  0.778  0.611  1.0
  H  H9  1  0.577  0.612  0.611  1.0
  H  H10  1  0.045  0.214  0.391  1.0
  H  H11  1  0.038  0.497  0.735  1.0
  H  H12  1  0.579  0.237  0.265  1.0
  H  H13  1  0.921  0.497  0.265  1.0
  H  H14  1  0.462  0.767  0.735  1.0
  O  O15  1  0.959  0.361  0.400  1.0
  O  O16  1  0.508  0.773  0.597  1.0
  O  O17  1  0.992  0.629  0.597  1.0
  O  O18  1  0.541  0.239  0.400  1.0
  F  F19  1  0.214  0.032  0.347  1.0
  F  F20  1  0.680  0.377  0.652  1.0
  F  F21  1  0.820  0.971  0.652  1.0
  F  F22  1  0.286  0.622  0.347  1.0
  F  F23  1  0.056  0.072  0.822  1.0
  F  F24  1  0.581  0.826  0.179  1.0
  F  F25  1  0.919  0.995  0.179  1.0
  F  F26  1  0.444  0.106  0.822  1.0
  F  F27  1  0.111  0.346  0.951  1.0
  F  F28  1  0.524  0.268  0.057  1.0
  F  F29  1  0.976  0.675  0.057  1.0
  F  F30  1  0.389  0.703  0.951  1.0
[/CIF]
.