The material structure described by MgZr2H12(OF3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted trigonal bipyramidal geometry to one O(2), one O(3), one F(3), one F(6), and one F(7) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one F(1), one F(12), one F(4), one F(5), one F(6), one F(7), one F(8), and one F(9) atom. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one F(10), one F(11), one F(2), one F(3), one F(5), one F(6), one F(7), and one F(8) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(3) and one F(4) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(4) and one F(3) atom. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one F(2) atom. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(2) and one F(1) atom. In the fifth H site, H(5) is bonded in a linear geometry to one O(4) and one F(4) atom. In the sixth H site, H(6) is bonded in a distorted bent 150 degrees geometry to one O(3) and one F(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(2) atom. In the eighth H site, H(8) is bonded in a distorted linear geometry to one O(1) and one F(1) atom. In the ninth H site, H(9) is bonded in a distorted linear geometry to one O(3) and one F(9) atom. In the tenth H site, H(10) is bonded in a linear geometry to one O(4) and one F(10) atom. In the eleventh H site, H(11) is bonded in a distorted linear geometry to one O(1) and one F(11) atom. In the twelfth H site, H(12) is bonded in a linear geometry to one O(2) and one F(12) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one H(11), one H(3), and one H(8) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Mg(1), one H(12), one H(4), and one H(7) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one H(1), one H(6), and one H(9) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one H(10), one H(2), and one H(5) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Zr(1), one H(4), and one H(8) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Zr(2) and one H(3) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Zr(2), and one H(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Zr(1), one H(1), and one H(5) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Zr(1) and one Zr(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Zr(1), and one Zr(2) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Mg(1), one Zr(1), and one Zr(2) atom. In the eighth F site, F(8) is bonded in a bent 120 degrees geometry to one Zr(1) and one Zr(2) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Zr(1) and one H(9) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Zr(2) and one H(10) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Zr(2), one H(11), and one H(6) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to one Zr(1) and one H(12) atom. is represented by the CIF file [CIF]
data_MgZr2H12(OF3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.949
_cell_length_b   7.692
_cell_length_c   6.896
_cell_angle_alpha   62.218
_cell_angle_beta   81.823
_cell_angle_gamma   66.781
_symmetry_Int_Tables_number   1
_cell_volume   299.319
_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  0.766  0.836  0.447  1.0
  Zr  Zr1  1  0.257  0.957  0.087  1.0
  Zr  Zr2  1  0.746  0.053  0.886  1.0
  H  H3  1  0.153  0.618  0.574  1.0
  H  H4  1  0.533  0.222  0.438  1.0
  H  H5  1  0.860  0.376  0.446  1.0
  H  H6  1  0.397  0.830  0.543  1.0
  H  H7  1  0.379  0.471  0.327  1.0
  H  H8  1  0.012  0.670  0.780  1.0
  H  H9  1  0.566  0.581  0.639  1.0
  H  H10  1  0.085  0.242  0.358  1.0
  H  H11  1  0.038  0.420  0.826  1.0
  H  H12  1  0.486  0.331  0.167  1.0
  H  H13  1  0.959  0.506  0.193  1.0
  H  H14  1  0.505  0.708  0.834  1.0
  O  O15  1  0.989  0.385  0.349  1.0
  O  O16  1  0.533  0.721  0.637  1.0
  O  O17  1  0.025  0.614  0.665  1.0
  O  O18  1  0.423  0.332  0.318  1.0
  F  F19  1  0.222  0.014  0.378  1.0
  F  F20  1  0.701  0.367  0.598  1.0
  F  F21  1  0.731  0.023  0.573  1.0
  F  F22  1  0.308  0.650  0.383  1.0
  F  F23  1  0.073  0.025  0.810  1.0
  F  F24  1  0.604  0.873  0.207  1.0
  F  F25  1  0.932  0.942  0.199  1.0
  F  F26  1  0.411  0.132  0.814  1.0
  F  F27  1  0.027  0.295  0.974  1.0
  F  F28  1  0.571  0.290  0.000  1.0
  F  F29  1  0.939  0.707  0.976  1.0
  F  F30  1  0.482  0.702  0.994  1.0
[/CIF]
.
The material structure described by MgZr2H12(OF3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted trigonal bipyramidal geometry to one O(2), one O(3), one F(3), one F(6), and one F(7) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one F(1), one F(12), one F(4), one F(5), one F(6), one F(7), one F(8), and one F(9) atom. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one F(10), one F(11), one F(2), one F(3), one F(5), one F(6), one F(7), and one F(8) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(3) and one F(4) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(4) and one F(3) atom. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one F(2) atom. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(2) and one F(1) atom. In the fifth H site, H(5) is bonded in a linear geometry to one O(4) and one F(4) atom. In the sixth H site, H(6) is bonded in a distorted bent 150 degrees geometry to one O(3) and one F(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(2) atom. In the eighth H site, H(8) is bonded in a distorted linear geometry to one O(1) and one F(1) atom. In the ninth H site, H(9) is bonded in a distorted linear geometry to one O(3) and one F(9) atom. In the tenth H site, H(10) is bonded in a linear geometry to one O(4) and one F(10) atom. In the eleventh H site, H(11) is bonded in a distorted linear geometry to one O(1) and one F(11) atom. In the twelfth H site, H(12) is bonded in a linear geometry to one O(2) and one F(12) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one H(11), one H(3), and one H(8) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Mg(1), one H(12), one H(4), and one H(7) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one H(1), one H(6), and one H(9) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one H(10), one H(2), and one H(5) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Zr(1), one H(4), and one H(8) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Zr(2) and one H(3) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Zr(2), and one H(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Zr(1), one H(1), and one H(5) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Zr(1) and one Zr(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Zr(1), and one Zr(2) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Mg(1), one Zr(1), and one Zr(2) atom. In the eighth F site, F(8) is bonded in a bent 120 degrees geometry to one Zr(1) and one Zr(2) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Zr(1) and one H(9) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Zr(2) and one H(10) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Zr(2), one H(11), and one H(6) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to one Zr(1) and one H(12) atom. is represented by the CIF file [CIF]
data_MgZr2H12(OF3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.949
_cell_length_b   7.692
_cell_length_c   6.896
_cell_angle_alpha   62.218
_cell_angle_beta   81.823
_cell_angle_gamma   66.781
_symmetry_Int_Tables_number   1
_cell_volume   299.319
_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  0.766  0.836  0.447  1.0
  Zr  Zr1  1  0.257  0.957  0.087  1.0
  Zr  Zr2  1  0.746  0.053  0.886  1.0
  H  H3  1  0.153  0.618  0.574  1.0
  H  H4  1  0.533  0.222  0.438  1.0
  H  H5  1  0.860  0.376  0.446  1.0
  H  H6  1  0.397  0.830  0.543  1.0
  H  H7  1  0.379  0.471  0.327  1.0
  H  H8  1  0.012  0.670  0.780  1.0
  H  H9  1  0.566  0.581  0.639  1.0
  H  H10  1  0.085  0.242  0.358  1.0
  H  H11  1  0.038  0.420  0.826  1.0
  H  H12  1  0.486  0.331  0.167  1.0
  H  H13  1  0.959  0.506  0.193  1.0
  H  H14  1  0.505  0.708  0.834  1.0
  O  O15  1  0.989  0.385  0.349  1.0
  O  O16  1  0.533  0.721  0.637  1.0
  O  O17  1  0.025  0.614  0.665  1.0
  O  O18  1  0.423  0.332  0.318  1.0
  F  F19  1  0.222  0.014  0.378  1.0
  F  F20  1  0.701  0.367  0.598  1.0
  F  F21  1  0.731  0.023  0.573  1.0
  F  F22  1  0.308  0.650  0.383  1.0
  F  F23  1  0.073  0.025  0.810  1.0
  F  F24  1  0.604  0.873  0.207  1.0
  F  F25  1  0.932  0.942  0.199  1.0
  F  F26  1  0.411  0.132  0.814  1.0
  F  F27  1  0.027  0.295  0.974  1.0
  F  F28  1  0.571  0.290  0.000  1.0
  F  F29  1  0.939  0.707  0.976  1.0
  F  F30  1  0.482  0.702  0.994  1.0
[/CIF]
.