The material described by MgTi4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with three equivalent Ti(1)O4 tetrahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form TiO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with six equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Ti(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form distorted OMgTi3 trigonal pyramids that share  a cornercorner with one O(3)Ti4 trigonal pyramid, corners with two equivalent O(2)MgTi3 trigonal pyramids,  an edgeedge with one O(3)Ti4 trigonal pyramid, and edges with two equivalent O(2)MgTi3 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom to form distorted OMgTi3 trigonal pyramids that share  a cornercorner with one O(1)MgTi3 trigonal pyramid,  a cornercorner with one O(2)MgTi3 trigonal pyramid,  a cornercorner with one O(3)Ti4 trigonal pyramid,  an edgeedge with one O(1)MgTi3 trigonal pyramid,  an edgeedge with one O(2)MgTi3 trigonal pyramid, and  an edgeedge with one O(3)Ti4 trigonal pyramid. In the third O site, O(3) is bonded to one Ti(1), one Ti(3), and two equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(2), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.059
_cell_length_b   5.974
_cell_length_c   5.974
_cell_angle_alpha   60.027
_cell_angle_beta   60.500
_cell_angle_gamma   60.500
_symmetry_Int_Tables_number   1
_cell_volume   154.057
_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  0.126  0.624  0.624  1.0
  Ti  Ti1  1  0.257  0.248  0.248  1.0
  Ti  Ti2  1  0.638  0.104  0.629  1.0
  Ti  Ti3  1  0.638  0.629  0.104  1.0
  Ti  Ti4  1  0.636  0.630  0.630  1.0
  O  O5  1  0.386  0.378  0.378  1.0
  O  O6  1  0.385  0.378  0.857  1.0
  O  O7  1  0.385  0.857  0.378  1.0
  O  O8  1  0.868  0.377  0.377  1.0
  O  O9  1  0.420  0.860  0.860  1.0
  O  O10  1  0.846  0.418  0.867  1.0
  O  O11  1  0.846  0.867  0.418  1.0
  O  O12  1  0.848  0.867  0.867  1.0
[/CIF]
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The material described by MgTi4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with three equivalent Ti(1)O4 tetrahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form TiO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with six equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Ti(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form distorted OMgTi3 trigonal pyramids that share  a cornercorner with one O(3)Ti4 trigonal pyramid, corners with two equivalent O(2)MgTi3 trigonal pyramids,  an edgeedge with one O(3)Ti4 trigonal pyramid, and edges with two equivalent O(2)MgTi3 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom to form distorted OMgTi3 trigonal pyramids that share  a cornercorner with one O(1)MgTi3 trigonal pyramid,  a cornercorner with one O(2)MgTi3 trigonal pyramid,  a cornercorner with one O(3)Ti4 trigonal pyramid,  an edgeedge with one O(1)MgTi3 trigonal pyramid,  an edgeedge with one O(2)MgTi3 trigonal pyramid, and  an edgeedge with one O(3)Ti4 trigonal pyramid. In the third O site, O(3) is bonded to one Ti(1), one Ti(3), and two equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(2), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.059
_cell_length_b   5.974
_cell_length_c   5.974
_cell_angle_alpha   60.027
_cell_angle_beta   60.500
_cell_angle_gamma   60.500
_symmetry_Int_Tables_number   1
_cell_volume   154.057
_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  0.126  0.624  0.624  1.0
  Ti  Ti1  1  0.257  0.248  0.248  1.0
  Ti  Ti2  1  0.638  0.104  0.629  1.0
  Ti  Ti3  1  0.638  0.629  0.104  1.0
  Ti  Ti4  1  0.636  0.630  0.630  1.0
  O  O5  1  0.386  0.378  0.378  1.0
  O  O6  1  0.385  0.378  0.857  1.0
  O  O7  1  0.385  0.857  0.378  1.0
  O  O8  1  0.868  0.377  0.377  1.0
  O  O9  1  0.420  0.860  0.860  1.0
  O  O10  1  0.846  0.418  0.867  1.0
  O  O11  1  0.846  0.867  0.418  1.0
  O  O12  1  0.848  0.867  0.867  1.0
[/CIF]
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