The compound described by MgTi2(OF2)2 crystallizes in the tetragonal P-4m2 space group. Mg(1) is bonded to four equivalent O(1) atoms to form distorted MgO4 tetrahedra that share corners with eight equivalent Ti(1)O2F4 octahedra and corners with four equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 81°. Ti(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form TiO2F4 octahedra that share corners with six equivalent Ti(1)O2F4 octahedra and corners with four equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 0-31°. O(1) is bonded to two equivalent Mg(1) and two equivalent Ti(1) atoms to form distorted corner-sharing OMg2Ti2 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the second F site, F(2) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the third F site, F(3) is bonded in a linear geometry to two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_MgTi2(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.890
_cell_length_b   3.890
_cell_length_c   8.005
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   121.110
_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  0.500  0.500  0.750  1.0
  Ti  Ti1  1  0.000  0.000  0.002  1.0
  Ti  Ti2  1  0.000  0.000  0.498  1.0
  O  O3  1  0.500  0.000  0.935  1.0
  O  O4  1  0.000  0.500  0.565  1.0
  F  F5  1  0.500  0.000  0.514  1.0
  F  F6  1  0.000  0.500  0.986  1.0
  F  F7  1  0.000  0.000  0.250  1.0
  F  F8  1  0.000  0.000  0.750  1.0
[/CIF]
.
The compound described by MgTi2(OF2)2 crystallizes in the tetragonal P-4m2 space group. Mg(1) is bonded to four equivalent O(1) atoms to form distorted MgO4 tetrahedra that share corners with eight equivalent Ti(1)O2F4 octahedra and corners with four equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 81°. Ti(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form TiO2F4 octahedra that share corners with six equivalent Ti(1)O2F4 octahedra and corners with four equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 0-31°. O(1) is bonded to two equivalent Mg(1) and two equivalent Ti(1) atoms to form distorted corner-sharing OMg2Ti2 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the second F site, F(2) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the third F site, F(3) is bonded in a linear geometry to two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_MgTi2(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.890
_cell_length_b   3.890
_cell_length_c   8.005
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   121.110
_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  0.500  0.500  0.750  1.0
  Ti  Ti1  1  0.000  0.000  0.002  1.0
  Ti  Ti2  1  0.000  0.000  0.498  1.0
  O  O3  1  0.500  0.000  0.935  1.0
  O  O4  1  0.000  0.500  0.565  1.0
  F  F5  1  0.500  0.000  0.514  1.0
  F  F6  1  0.000  0.500  0.986  1.0
  F  F7  1  0.000  0.000  0.250  1.0
  F  F8  1  0.000  0.000  0.750  1.0
[/CIF]
.