The material structure described by Li2MgZr2H4(OF3)4 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), one F(1), one F(3), and two equivalent F(6) atoms to form distorted edge-sharing LiOF4 trigonal bipyramids. Mg(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent F(2), and two equivalent F(4) atoms. Zr(1) is bonded in a 8-coordinate geometry to one F(1), one F(2), one F(4), one F(6), two equivalent F(3), and two equivalent F(5) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one F(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Li(1) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one H(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one Zr(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Zr(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one Zr(1) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to two equivalent Zr(1) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Zr(1) atom. is represented by the CIF file [CIF]
data_Li2MgZr2H4(OF3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.908
_cell_length_b   6.932
_cell_length_c   7.537
_cell_angle_alpha   64.404
_cell_angle_beta   89.848
_cell_angle_gamma   73.850
_symmetry_Int_Tables_number   1
_cell_volume   309.782
_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
  Li  Li0  1  0.072  0.473  0.325  1.0
  Li  Li1  1  0.928  0.527  0.675  1.0
  Mg  Mg2  1  0.500  0.000  0.000  1.0
  Zr  Zr3  1  0.999  0.991  0.750  1.0
  Zr  Zr4  1  0.001  0.009  0.250  1.0
  H  H5  1  0.248  0.451  0.862  1.0
  H  H6  1  0.752  0.549  0.138  1.0
  H  H7  1  0.464  0.439  0.798  1.0
  H  H8  1  0.536  0.561  0.202  1.0
  O  O9  1  0.382  0.345  0.872  1.0
  O  O10  1  0.618  0.655  0.128  1.0
  O  O11  1  0.398  0.347  0.331  1.0
  O  O12  1  0.602  0.653  0.669  1.0
  F  F13  1  0.035  0.659  0.812  1.0
  F  F14  1  0.965  0.341  0.188  1.0
  F  F15  1  0.292  0.971  0.832  1.0
  F  F16  1  0.708  0.029  0.168  1.0
  F  F17  1  0.043  0.793  0.082  1.0
  F  F18  1  0.957  0.207  0.918  1.0
  F  F19  1  0.699  0.035  0.804  1.0
  F  F20  1  0.301  0.965  0.196  1.0
  F  F21  1  0.178  0.972  0.515  1.0
  F  F22  1  0.822  0.028  0.485  1.0
  F  F23  1  0.938  0.329  0.554  1.0
  F  F24  1  0.062  0.671  0.446  1.0
[/CIF]
.
The material structure described by Li2MgZr2H4(OF3)4 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), one F(1), one F(3), and two equivalent F(6) atoms to form distorted edge-sharing LiOF4 trigonal bipyramids. Mg(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent F(2), and two equivalent F(4) atoms. Zr(1) is bonded in a 8-coordinate geometry to one F(1), one F(2), one F(4), one F(6), two equivalent F(3), and two equivalent F(5) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one F(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Li(1) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one H(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one Zr(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Zr(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one Zr(1) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to two equivalent Zr(1) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Zr(1) atom. is represented by the CIF file [CIF]
data_Li2MgZr2H4(OF3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.908
_cell_length_b   6.932
_cell_length_c   7.537
_cell_angle_alpha   64.404
_cell_angle_beta   89.848
_cell_angle_gamma   73.850
_symmetry_Int_Tables_number   1
_cell_volume   309.782
_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
  Li  Li0  1  0.072  0.473  0.325  1.0
  Li  Li1  1  0.928  0.527  0.675  1.0
  Mg  Mg2  1  0.500  0.000  0.000  1.0
  Zr  Zr3  1  0.999  0.991  0.750  1.0
  Zr  Zr4  1  0.001  0.009  0.250  1.0
  H  H5  1  0.248  0.451  0.862  1.0
  H  H6  1  0.752  0.549  0.138  1.0
  H  H7  1  0.464  0.439  0.798  1.0
  H  H8  1  0.536  0.561  0.202  1.0
  O  O9  1  0.382  0.345  0.872  1.0
  O  O10  1  0.618  0.655  0.128  1.0
  O  O11  1  0.398  0.347  0.331  1.0
  O  O12  1  0.602  0.653  0.669  1.0
  F  F13  1  0.035  0.659  0.812  1.0
  F  F14  1  0.965  0.341  0.188  1.0
  F  F15  1  0.292  0.971  0.832  1.0
  F  F16  1  0.708  0.029  0.168  1.0
  F  F17  1  0.043  0.793  0.082  1.0
  F  F18  1  0.957  0.207  0.918  1.0
  F  F19  1  0.699  0.035  0.804  1.0
  F  F20  1  0.301  0.965  0.196  1.0
  F  F21  1  0.178  0.972  0.515  1.0
  F  F22  1  0.822  0.028  0.485  1.0
  F  F23  1  0.938  0.329  0.554  1.0
  F  F24  1  0.062  0.671  0.446  1.0
[/CIF]
.