The material structure described by MgTi3O6 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Ti(1)O5 trigonal bipyramids, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(1)O5 trigonal bipyramids. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form distorted TiO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(1)O5 trigonal bipyramids,  an edgeedge with one Mg(1)O6 octahedra, and edges with two equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 21-69°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O5 trigonal bipyramids, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Mg(1)O6 octahedra. There are three 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 a mixture of edge and corner-sharing OMgTi3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Ti(1), and one Ti(2) atom. is represented by the CIF file [CIF]
data_MgTi3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.003
_cell_length_b   7.581
_cell_length_c   3.121
_cell_angle_alpha   78.087
_cell_angle_beta   90.004
_cell_angle_gamma   92.018
_symmetry_Int_Tables_number   1
_cell_volume   115.755
_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  0.999  0.658  1.0
  Ti  Ti1  1  0.602  0.345  0.168  1.0
  Ti  Ti2  1  0.398  0.654  0.513  1.0
  Ti  Ti3  1  0.000  0.999  0.117  1.0
  O  O4  1  0.835  0.151  0.520  1.0
  O  O5  1  0.709  0.477  0.617  1.0
  O  O6  1  0.653  0.845  0.227  1.0
  O  O7  1  0.348  0.154  0.071  1.0
  O  O8  1  0.291  0.522  0.094  1.0
  O  O9  1  0.166  0.848  0.670  1.0
[/CIF]
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The material structure described by MgTi3O6 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Ti(1)O5 trigonal bipyramids, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(1)O5 trigonal bipyramids. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form distorted TiO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(1)O5 trigonal bipyramids,  an edgeedge with one Mg(1)O6 octahedra, and edges with two equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 21-69°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O5 trigonal bipyramids, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Mg(1)O6 octahedra. There are three 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 a mixture of edge and corner-sharing OMgTi3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Ti(1), and one Ti(2) atom. is represented by the CIF file [CIF]
data_MgTi3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.003
_cell_length_b   7.581
_cell_length_c   3.121
_cell_angle_alpha   78.087
_cell_angle_beta   90.004
_cell_angle_gamma   92.018
_symmetry_Int_Tables_number   1
_cell_volume   115.755
_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  0.999  0.658  1.0
  Ti  Ti1  1  0.602  0.345  0.168  1.0
  Ti  Ti2  1  0.398  0.654  0.513  1.0
  Ti  Ti3  1  0.000  0.999  0.117  1.0
  O  O4  1  0.835  0.151  0.520  1.0
  O  O5  1  0.709  0.477  0.617  1.0
  O  O6  1  0.653  0.845  0.227  1.0
  O  O7  1  0.348  0.154  0.071  1.0
  O  O8  1  0.291  0.522  0.094  1.0
  O  O9  1  0.166  0.848  0.670  1.0
[/CIF]
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