The compound described by MgTi2O4 crystallizes in the tetragonal I-4m2 space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Ti site, Ti(2) is bonded to two O(2,2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OMg2Ti3 square pyramids. In the second O site, O(2) is bonded in a square co-planar geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. In the third O site, O(2) is bonded in a square co-planar geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. In the fourth O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OMg2Ti3 square pyramids. In the fifth O site, O(2) is bonded in a square co-planar geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_MgTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.115
_cell_length_b   4.115
_cell_length_c   5.137
_cell_angle_alpha   113.622
_cell_angle_beta   113.622
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   71.663
_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  0.126  0.374  0.750  1.0
  Ti  Ti1  1  0.375  0.125  0.250  1.0
  Ti  Ti2  1  0.626  0.874  0.750  1.0
  O  O3  1  0.621  0.369  0.740  1.0
  O  O4  1  0.375  0.624  0.249  1.0
  O  O5  1  0.131  0.879  0.760  1.0
  O  O6  1  0.876  0.125  0.251  1.0
[/CIF]
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The compound described by MgTi2O4 crystallizes in the tetragonal I-4m2 space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Ti site, Ti(2) is bonded to two O(2,2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OMg2Ti3 square pyramids. In the second O site, O(2) is bonded in a square co-planar geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. In the third O site, O(2) is bonded in a square co-planar geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. In the fourth O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OMg2Ti3 square pyramids. In the fifth O site, O(2) is bonded in a square co-planar geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_MgTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.115
_cell_length_b   4.115
_cell_length_c   5.137
_cell_angle_alpha   113.622
_cell_angle_beta   113.622
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   71.663
_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  0.126  0.374  0.750  1.0
  Ti  Ti1  1  0.375  0.125  0.250  1.0
  Ti  Ti2  1  0.626  0.874  0.750  1.0
  O  O3  1  0.621  0.369  0.740  1.0
  O  O4  1  0.375  0.624  0.249  1.0
  O  O5  1  0.131  0.879  0.760  1.0
  O  O6  1  0.876  0.125  0.251  1.0
[/CIF]
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