The compound described by MgTiH6(OF3)2 crystallizes in the trigonal P3 space group. Mg(1) is bonded to one O(1) and three equivalent F(2) atoms to form MgOF3 tetrahedra that share corners with three equivalent Ti(1)F6 pentagonal pyramids. Ti(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted TiF6 pentagonal pyramids that share corners with three equivalent Mg(1)OF3 tetrahedra. There are two 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 linear geometry to one O(2) and one F(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one Mg(1) and three equivalent H(1) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to three equivalent H(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ti(1) and one H(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one H(2) atom. is represented by the CIF file [CIF]
data_MgTiH6(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.189
_cell_length_b   5.830
_cell_length_c   5.830
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.165
_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  0.339  0.667  0.333  1.0
  Ti  Ti1  1  0.991  0.000  0.000  1.0
  H  H2  1  0.726  0.841  0.316  1.0
  H  H3  1  0.726  0.475  0.159  1.0
  H  H4  1  0.265  0.510  0.683  1.0
  H  H5  1  0.726  0.684  0.525  1.0
  H  H6  1  0.265  0.317  0.827  1.0
  H  H7  1  0.265  0.173  0.490  1.0
  O  O8  1  0.660  0.667  0.333  1.0
  O  O9  1  0.311  0.333  0.667  1.0
  F  F10  1  0.788  0.702  0.734  1.0
  F  F11  1  0.788  0.032  0.298  1.0
  F  F12  1  0.229  0.917  0.242  1.0
  F  F13  1  0.788  0.267  0.968  1.0
  F  F14  1  0.229  0.758  0.674  1.0
  F  F15  1  0.229  0.326  0.083  1.0
[/CIF]
.
The compound described by MgTiH6(OF3)2 crystallizes in the trigonal P3 space group. Mg(1) is bonded to one O(1) and three equivalent F(2) atoms to form MgOF3 tetrahedra that share corners with three equivalent Ti(1)F6 pentagonal pyramids. Ti(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted TiF6 pentagonal pyramids that share corners with three equivalent Mg(1)OF3 tetrahedra. There are two 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 linear geometry to one O(2) and one F(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one Mg(1) and three equivalent H(1) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to three equivalent H(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ti(1) and one H(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one H(2) atom. is represented by the CIF file [CIF]
data_MgTiH6(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.189
_cell_length_b   5.830
_cell_length_c   5.830
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.165
_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  0.339  0.667  0.333  1.0
  Ti  Ti1  1  0.991  0.000  0.000  1.0
  H  H2  1  0.726  0.841  0.316  1.0
  H  H3  1  0.726  0.475  0.159  1.0
  H  H4  1  0.265  0.510  0.683  1.0
  H  H5  1  0.726  0.684  0.525  1.0
  H  H6  1  0.265  0.317  0.827  1.0
  H  H7  1  0.265  0.173  0.490  1.0
  O  O8  1  0.660  0.667  0.333  1.0
  O  O9  1  0.311  0.333  0.667  1.0
  F  F10  1  0.788  0.702  0.734  1.0
  F  F11  1  0.788  0.032  0.298  1.0
  F  F12  1  0.229  0.917  0.242  1.0
  F  F13  1  0.788  0.267  0.968  1.0
  F  F14  1  0.229  0.758  0.674  1.0
  F  F15  1  0.229  0.326  0.083  1.0
[/CIF]
.