The compound described by Mg2Ti3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing TiO6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing TiO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like 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 a mixture of distorted edge and corner-sharing OMg2Ti2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2Ti3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.039
_cell_length_b   6.039
_cell_length_c   4.974
_cell_angle_alpha   71.161
_cell_angle_beta   71.161
_cell_angle_gamma   59.433
_symmetry_Int_Tables_number   1
_cell_volume   145.003
_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  0.723  0.723  0.345  1.0
  Mg  Mg1  1  0.277  0.277  0.655  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.732  0.268  0.000  1.0
  Ti  Ti4  1  0.268  0.732  0.000  1.0
  O  O5  1  0.394  0.394  0.926  1.0
  O  O6  1  0.606  0.606  0.074  1.0
  O  O7  1  0.892  0.892  0.921  1.0
  O  O8  1  0.108  0.108  0.079  1.0
  O  O9  1  0.341  0.890  0.592  1.0
  O  O10  1  0.890  0.341  0.592  1.0
  O  O11  1  0.110  0.659  0.408  1.0
  O  O12  1  0.659  0.110  0.408  1.0
[/CIF]
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The compound described by Mg2Ti3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing TiO6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing TiO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like 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 a mixture of distorted edge and corner-sharing OMg2Ti2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2Ti3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.039
_cell_length_b   6.039
_cell_length_c   4.974
_cell_angle_alpha   71.161
_cell_angle_beta   71.161
_cell_angle_gamma   59.433
_symmetry_Int_Tables_number   1
_cell_volume   145.003
_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  0.723  0.723  0.345  1.0
  Mg  Mg1  1  0.277  0.277  0.655  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.732  0.268  0.000  1.0
  Ti  Ti4  1  0.268  0.732  0.000  1.0
  O  O5  1  0.394  0.394  0.926  1.0
  O  O6  1  0.606  0.606  0.074  1.0
  O  O7  1  0.892  0.892  0.921  1.0
  O  O8  1  0.108  0.108  0.079  1.0
  O  O9  1  0.341  0.890  0.592  1.0
  O  O10  1  0.890  0.341  0.592  1.0
  O  O11  1  0.110  0.659  0.408  1.0
  O  O12  1  0.659  0.110  0.408  1.0
[/CIF]
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