The crystal structure described by MgTi4O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), and three equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 26-34°. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 25-34°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Ti(1), and one Ti(2) atom to form distorted OMg2Ti2 tetrahedra that share corners with four equivalent O(3)Mg2Ti2 tetrahedra, corners with four equivalent O(4)Ti4 trigonal pyramids, and  an edgeedge with one O(3)Mg2Ti2 tetrahedra. In the fourth O site, O(4) is bonded to one Ti(2) and three equivalent Ti(1) atoms to form distorted OTi4 trigonal pyramids that share corners with four equivalent O(3)Mg2Ti2 tetrahedra, corners with two equivalent O(4)Ti4 trigonal pyramids, and edges with two equivalent O(4)Ti4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.815
_cell_length_b   6.427
_cell_length_c   6.614
_cell_angle_alpha   106.061
_cell_angle_beta   90.000
_cell_angle_gamma   107.264
_symmetry_Int_Tables_number   1
_cell_volume   148.200
_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  0.000  0.000  1.0
  Ti  Ti1  1  0.201  0.403  0.288  1.0
  Ti  Ti2  1  0.898  0.796  0.304  1.0
  Ti  Ti3  1  0.799  0.597  0.712  1.0
  Ti  Ti4  1  0.102  0.204  0.696  1.0
  O  O5  1  0.939  0.878  0.625  1.0
  O  O6  1  0.365  0.731  0.261  1.0
  O  O7  1  0.891  0.783  0.990  1.0
  O  O8  1  0.061  0.122  0.375  1.0
  O  O9  1  0.268  0.536  0.656  1.0
  O  O10  1  0.109  0.217  0.010  1.0
  O  O11  1  0.732  0.464  0.344  1.0
  O  O12  1  0.635  0.269  0.739  1.0
[/CIF]
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The crystal structure described by MgTi4O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), and three equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 26-34°. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 25-34°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Ti(1), and one Ti(2) atom to form distorted OMg2Ti2 tetrahedra that share corners with four equivalent O(3)Mg2Ti2 tetrahedra, corners with four equivalent O(4)Ti4 trigonal pyramids, and  an edgeedge with one O(3)Mg2Ti2 tetrahedra. In the fourth O site, O(4) is bonded to one Ti(2) and three equivalent Ti(1) atoms to form distorted OTi4 trigonal pyramids that share corners with four equivalent O(3)Mg2Ti2 tetrahedra, corners with two equivalent O(4)Ti4 trigonal pyramids, and edges with two equivalent O(4)Ti4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.815
_cell_length_b   6.427
_cell_length_c   6.614
_cell_angle_alpha   106.061
_cell_angle_beta   90.000
_cell_angle_gamma   107.264
_symmetry_Int_Tables_number   1
_cell_volume   148.200
_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  0.000  0.000  1.0
  Ti  Ti1  1  0.201  0.403  0.288  1.0
  Ti  Ti2  1  0.898  0.796  0.304  1.0
  Ti  Ti3  1  0.799  0.597  0.712  1.0
  Ti  Ti4  1  0.102  0.204  0.696  1.0
  O  O5  1  0.939  0.878  0.625  1.0
  O  O6  1  0.365  0.731  0.261  1.0
  O  O7  1  0.891  0.783  0.990  1.0
  O  O8  1  0.061  0.122  0.375  1.0
  O  O9  1  0.268  0.536  0.656  1.0
  O  O10  1  0.109  0.217  0.010  1.0
  O  O11  1  0.732  0.464  0.344  1.0
  O  O12  1  0.635  0.269  0.739  1.0
[/CIF]
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