The crystal structure described by MgTi2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3) and three equivalent O(4) atoms to form MgO4 tetrahedra that share corners with three equivalent Mg(2)O6 octahedra and corners with nine equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the second Mg site, Mg(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MgO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Ti(1)O4 tetrahedra, and edges with six equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2) and three equivalent O(1) atoms to form TiO4 tetrahedra that share corners with three equivalent Mg(2)O6 octahedra and corners with nine equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Ti(1)O4 tetrahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(2), one Ti(1), and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1) and three equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Mg(1) and three equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(2), and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.124
_cell_length_b   6.124
_cell_length_c   6.124
_cell_angle_alpha   57.943
_cell_angle_beta   57.943
_cell_angle_gamma   57.943
_symmetry_Int_Tables_number   1
_cell_volume   154.772
_cell_formula_units_Z   2
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  0.997  0.997  0.997  1.0
  Mg  Mg1  1  0.631  0.631  0.631  1.0
  Ti  Ti2  1  0.246  0.246  0.246  1.0
  Ti  Ti3  1  0.617  0.136  0.617  1.0
  Ti  Ti4  1  0.617  0.617  0.136  1.0
  Ti  Ti5  1  0.136  0.617  0.617  1.0
  O  O6  1  0.858  0.383  0.383  1.0
  O  O7  1  0.383  0.383  0.858  1.0
  O  O8  1  0.383  0.858  0.383  1.0
  O  O9  1  0.368  0.368  0.368  1.0
  O  O10  1  0.865  0.865  0.865  1.0
  O  O11  1  0.873  0.402  0.873  1.0
  O  O12  1  0.873  0.873  0.402  1.0
  O  O13  1  0.402  0.873  0.873  1.0
[/CIF]
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The crystal structure described by MgTi2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3) and three equivalent O(4) atoms to form MgO4 tetrahedra that share corners with three equivalent Mg(2)O6 octahedra and corners with nine equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the second Mg site, Mg(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MgO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Ti(1)O4 tetrahedra, and edges with six equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2) and three equivalent O(1) atoms to form TiO4 tetrahedra that share corners with three equivalent Mg(2)O6 octahedra and corners with nine equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Ti(1)O4 tetrahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(2), one Ti(1), and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1) and three equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Mg(1) and three equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(2), and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.124
_cell_length_b   6.124
_cell_length_c   6.124
_cell_angle_alpha   57.943
_cell_angle_beta   57.943
_cell_angle_gamma   57.943
_symmetry_Int_Tables_number   1
_cell_volume   154.772
_cell_formula_units_Z   2
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  0.997  0.997  0.997  1.0
  Mg  Mg1  1  0.631  0.631  0.631  1.0
  Ti  Ti2  1  0.246  0.246  0.246  1.0
  Ti  Ti3  1  0.617  0.136  0.617  1.0
  Ti  Ti4  1  0.617  0.617  0.136  1.0
  Ti  Ti5  1  0.136  0.617  0.617  1.0
  O  O6  1  0.858  0.383  0.383  1.0
  O  O7  1  0.383  0.383  0.858  1.0
  O  O8  1  0.383  0.858  0.383  1.0
  O  O9  1  0.368  0.368  0.368  1.0
  O  O10  1  0.865  0.865  0.865  1.0
  O  O11  1  0.873  0.402  0.873  1.0
  O  O12  1  0.873  0.873  0.402  1.0
  O  O13  1  0.402  0.873  0.873  1.0
[/CIF]
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