The crystal structure described by MgTi3O6 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), one O(6), and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, and  an edgeedge with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-60°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Mg(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(3) 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 in a square co-planar geometry to two equivalent Mg(1) and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(2), and two equivalent Ti(3) atoms. is represented by the CIF card [CIF]
data_MgTi3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.477
_cell_length_b   7.852
_cell_length_c   2.970
_cell_angle_alpha   79.069
_cell_angle_beta   89.975
_cell_angle_gamma   81.459
_symmetry_Int_Tables_number   1
_cell_volume   123.949
_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  0.798  0.859  0.566  1.0
  Ti  Ti1  1  0.549  0.314  0.339  1.0
  Ti  Ti2  1  0.421  0.650  0.670  1.0
  Ti  Ti3  1  0.109  0.067  0.962  1.0
  O  O4  1  0.839  0.124  0.434  1.0
  O  O5  1  0.679  0.442  0.775  1.0
  O  O6  1  0.619  0.772  0.110  1.0
  O  O7  1  0.364  0.203  0.895  1.0
  O  O8  1  0.280  0.547  0.222  1.0
  O  O9  1  0.166  0.877  0.557  1.0
[/CIF]
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The crystal structure described by MgTi3O6 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), one O(6), and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, and  an edgeedge with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-60°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Mg(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(3) 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 in a square co-planar geometry to two equivalent Mg(1) and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(2), and two equivalent Ti(3) atoms. is represented by the CIF card [CIF]
data_MgTi3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.477
_cell_length_b   7.852
_cell_length_c   2.970
_cell_angle_alpha   79.069
_cell_angle_beta   89.975
_cell_angle_gamma   81.459
_symmetry_Int_Tables_number   1
_cell_volume   123.949
_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  0.798  0.859  0.566  1.0
  Ti  Ti1  1  0.549  0.314  0.339  1.0
  Ti  Ti2  1  0.421  0.650  0.670  1.0
  Ti  Ti3  1  0.109  0.067  0.962  1.0
  O  O4  1  0.839  0.124  0.434  1.0
  O  O5  1  0.679  0.442  0.775  1.0
  O  O6  1  0.619  0.772  0.110  1.0
  O  O7  1  0.364  0.203  0.895  1.0
  O  O8  1  0.280  0.547  0.222  1.0
  O  O9  1  0.166  0.877  0.557  1.0
[/CIF]
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