The material described by MgTi4O8 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(3) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(8), two equivalent O(2), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the second Ti site, Ti(2) is bonded to one O(2), one O(7), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third Ti site, Ti(3) is bonded to one O(3), one O(6), two equivalent O(4), and two equivalent O(8) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the fourth Ti site, Ti(4) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(7) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are eight 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 trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Ti(3), and two equivalent Ti(4) atoms to form distorted OMg2Ti3 trigonal bipyramids that share corners with two equivalent O(4)MgTi3 tetrahedra, edges with two equivalent O(4)MgTi3 tetrahedra, edges with two equivalent O(5)MgTi3 tetrahedra, and edges with two equivalent O(3)Mg2Ti3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Mg(1), one Ti(4), and two equivalent Ti(3) atoms to form OMgTi3 tetrahedra that share corners with two equivalent O(4)MgTi3 tetrahedra, corners with two equivalent O(5)MgTi3 tetrahedra, corners with two equivalent O(3)Mg2Ti3 trigonal bipyramids, and edges with two equivalent O(3)Mg2Ti3 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Mg(1), one Ti(4), and two equivalent Ti(2) atoms to form distorted OMgTi3 tetrahedra that share corners with two equivalent O(4)MgTi3 tetrahedra, corners with two equivalent O(5)MgTi3 tetrahedra, and edges with two equivalent O(3)Mg2Ti3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(4) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.996
_cell_length_b   5.243
_cell_length_c   9.536
_cell_angle_alpha   87.026
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   149.582
_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  0.250  0.521  0.048  1.0
  Ti  Ti1  1  0.250  0.560  0.641  1.0
  Ti  Ti2  1  0.750  0.446  0.374  1.0
  Ti  Ti3  1  0.750  0.037  0.850  1.0
  Ti  Ti4  1  0.250  0.975  0.156  1.0
  O  O5  1  0.250  0.301  0.471  1.0
  O  O6  1  0.750  0.694  0.530  1.0
  O  O7  1  0.750  0.775  0.032  1.0
  O  O8  1  0.250  0.185  0.974  1.0
  O  O9  1  0.250  0.644  0.260  1.0
  O  O10  1  0.750  0.352  0.737  1.0
  O  O11  1  0.750  0.191  0.222  1.0
  O  O12  1  0.250  0.832  0.773  1.0
[/CIF]
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The material described by MgTi4O8 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(3) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(8), two equivalent O(2), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the second Ti site, Ti(2) is bonded to one O(2), one O(7), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third Ti site, Ti(3) is bonded to one O(3), one O(6), two equivalent O(4), and two equivalent O(8) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the fourth Ti site, Ti(4) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(7) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are eight 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 trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Ti(3), and two equivalent Ti(4) atoms to form distorted OMg2Ti3 trigonal bipyramids that share corners with two equivalent O(4)MgTi3 tetrahedra, edges with two equivalent O(4)MgTi3 tetrahedra, edges with two equivalent O(5)MgTi3 tetrahedra, and edges with two equivalent O(3)Mg2Ti3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Mg(1), one Ti(4), and two equivalent Ti(3) atoms to form OMgTi3 tetrahedra that share corners with two equivalent O(4)MgTi3 tetrahedra, corners with two equivalent O(5)MgTi3 tetrahedra, corners with two equivalent O(3)Mg2Ti3 trigonal bipyramids, and edges with two equivalent O(3)Mg2Ti3 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Mg(1), one Ti(4), and two equivalent Ti(2) atoms to form distorted OMgTi3 tetrahedra that share corners with two equivalent O(4)MgTi3 tetrahedra, corners with two equivalent O(5)MgTi3 tetrahedra, and edges with two equivalent O(3)Mg2Ti3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(4) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.996
_cell_length_b   5.243
_cell_length_c   9.536
_cell_angle_alpha   87.026
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   149.582
_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  0.250  0.521  0.048  1.0
  Ti  Ti1  1  0.250  0.560  0.641  1.0
  Ti  Ti2  1  0.750  0.446  0.374  1.0
  Ti  Ti3  1  0.750  0.037  0.850  1.0
  Ti  Ti4  1  0.250  0.975  0.156  1.0
  O  O5  1  0.250  0.301  0.471  1.0
  O  O6  1  0.750  0.694  0.530  1.0
  O  O7  1  0.750  0.775  0.032  1.0
  O  O8  1  0.250  0.185  0.974  1.0
  O  O9  1  0.250  0.644  0.260  1.0
  O  O10  1  0.750  0.352  0.737  1.0
  O  O11  1  0.750  0.191  0.222  1.0
  O  O12  1  0.250  0.832  0.773  1.0
[/CIF]
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