The compound described by MgTi2O4 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-65°. In the second Ti site, Ti(2) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-65°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OMg2Ti3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Mg(1) and three equivalent Ti(2) atoms to form a mixture of corner and edge-sharing OMg2Ti3 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1) and three equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OMg2Ti3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.860
_cell_length_b   9.277
_cell_length_c   10.583
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.748
_cell_formula_units_Z   4
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  0.250  0.752  0.156  1.0
  Mg  Mg1  1  0.750  0.248  0.844  1.0
  Mg  Mg2  1  0.250  0.252  0.344  1.0
  Mg  Mg3  1  0.750  0.748  0.656  1.0
  Ti  Ti4  1  0.250  0.935  0.384  1.0
  Ti  Ti5  1  0.750  0.065  0.616  1.0
  Ti  Ti6  1  0.250  0.435  0.116  1.0
  Ti  Ti7  1  0.750  0.565  0.884  1.0
  Ti  Ti8  1  0.250  0.914  0.902  1.0
  Ti  Ti9  1  0.750  0.086  0.098  1.0
  Ti  Ti10  1  0.250  0.414  0.598  1.0
  Ti  Ti11  1  0.750  0.586  0.402  1.0
  O  O12  1  0.250  0.714  0.814  1.0
  O  O13  1  0.750  0.286  0.186  1.0
  O  O14  1  0.250  0.214  0.686  1.0
  O  O15  1  0.750  0.786  0.314  1.0
  O  O16  1  0.250  0.627  0.540  1.0
  O  O17  1  0.750  0.373  0.460  1.0
  O  O18  1  0.250  0.127  0.960  1.0
  O  O19  1  0.750  0.873  0.040  1.0
  O  O20  1  0.250  0.526  0.281  1.0
  O  O21  1  0.750  0.474  0.719  1.0
  O  O22  1  0.250  0.026  0.219  1.0
  O  O23  1  0.750  0.974  0.781  1.0
  O  O24  1  0.250  0.903  0.573  1.0
  O  O25  1  0.750  0.097  0.427  1.0
  O  O26  1  0.250  0.403  0.927  1.0
  O  O27  1  0.750  0.597  0.073  1.0
[/CIF]
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The compound described by MgTi2O4 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-65°. In the second Ti site, Ti(2) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-65°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OMg2Ti3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Mg(1) and three equivalent Ti(2) atoms to form a mixture of corner and edge-sharing OMg2Ti3 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1) and three equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OMg2Ti3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.860
_cell_length_b   9.277
_cell_length_c   10.583
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.748
_cell_formula_units_Z   4
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  0.250  0.752  0.156  1.0
  Mg  Mg1  1  0.750  0.248  0.844  1.0
  Mg  Mg2  1  0.250  0.252  0.344  1.0
  Mg  Mg3  1  0.750  0.748  0.656  1.0
  Ti  Ti4  1  0.250  0.935  0.384  1.0
  Ti  Ti5  1  0.750  0.065  0.616  1.0
  Ti  Ti6  1  0.250  0.435  0.116  1.0
  Ti  Ti7  1  0.750  0.565  0.884  1.0
  Ti  Ti8  1  0.250  0.914  0.902  1.0
  Ti  Ti9  1  0.750  0.086  0.098  1.0
  Ti  Ti10  1  0.250  0.414  0.598  1.0
  Ti  Ti11  1  0.750  0.586  0.402  1.0
  O  O12  1  0.250  0.714  0.814  1.0
  O  O13  1  0.750  0.286  0.186  1.0
  O  O14  1  0.250  0.214  0.686  1.0
  O  O15  1  0.750  0.786  0.314  1.0
  O  O16  1  0.250  0.627  0.540  1.0
  O  O17  1  0.750  0.373  0.460  1.0
  O  O18  1  0.250  0.127  0.960  1.0
  O  O19  1  0.750  0.873  0.040  1.0
  O  O20  1  0.250  0.526  0.281  1.0
  O  O21  1  0.750  0.474  0.719  1.0
  O  O22  1  0.250  0.026  0.219  1.0
  O  O23  1  0.750  0.974  0.781  1.0
  O  O24  1  0.250  0.903  0.573  1.0
  O  O25  1  0.750  0.097  0.427  1.0
  O  O26  1  0.250  0.403  0.927  1.0
  O  O27  1  0.750  0.597  0.073  1.0
[/CIF]
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