The material structure described by MgTi2O4 is Spinel structured and crystallizes in the tetragonal P4_12_12 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with twelve equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Mg(1)O4 tetrahedra and edges with six equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded to one Mg(1) and three equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the second O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1) and three equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_MgTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.006
_cell_length_b   6.006
_cell_length_c   6.006
_cell_angle_alpha   60.035
_cell_angle_beta   60.034
_cell_angle_gamma   90.062
_symmetry_Int_Tables_number   1
_cell_volume   153.251
_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  1.000  0.000  0.500  1.0
  Mg  Mg1  1  0.250  0.750  1.000  1.0
  O  O2  1  0.382  0.618  0.733  1.0
  O  O3  1  0.851  0.615  0.267  1.0
  O  O4  1  0.866  0.132  0.235  1.0
  O  O5  1  0.868  0.601  0.765  1.0
  O  O6  1  0.384  0.149  0.733  1.0
  O  O7  1  0.382  0.618  0.267  1.0
  O  O8  1  0.868  0.134  0.765  1.0
  O  O9  1  0.399  0.132  0.235  1.0
  Ti  Ti10  1  0.625  0.377  0.248  1.0
  Ti  Ti11  1  0.125  0.373  0.752  1.0
  Ti  Ti12  1  0.623  0.375  0.753  1.0
  Ti  Ti13  1  0.627  0.875  0.248  1.0
[/CIF]
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The material structure described by MgTi2O4 is Spinel structured and crystallizes in the tetragonal P4_12_12 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with twelve equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Mg(1)O4 tetrahedra and edges with six equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded to one Mg(1) and three equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the second O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1) and three equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_MgTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.006
_cell_length_b   6.006
_cell_length_c   6.006
_cell_angle_alpha   60.035
_cell_angle_beta   60.034
_cell_angle_gamma   90.062
_symmetry_Int_Tables_number   1
_cell_volume   153.251
_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  1.000  0.000  0.500  1.0
  Mg  Mg1  1  0.250  0.750  1.000  1.0
  O  O2  1  0.382  0.618  0.733  1.0
  O  O3  1  0.851  0.615  0.267  1.0
  O  O4  1  0.866  0.132  0.235  1.0
  O  O5  1  0.868  0.601  0.765  1.0
  O  O6  1  0.384  0.149  0.733  1.0
  O  O7  1  0.382  0.618  0.267  1.0
  O  O8  1  0.868  0.134  0.765  1.0
  O  O9  1  0.399  0.132  0.235  1.0
  Ti  Ti10  1  0.625  0.377  0.248  1.0
  Ti  Ti11  1  0.125  0.373  0.752  1.0
  Ti  Ti12  1  0.623  0.375  0.753  1.0
  Ti  Ti13  1  0.627  0.875  0.248  1.0
[/CIF]
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