The material described by MgTi4O8 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded in a see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 8-36°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form corner-sharing OMgTi3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a see-saw-like geometry to two equivalent Mg(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a square co-planar geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.040
_cell_length_b   5.048
_cell_length_c   10.765
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.521
_symmetry_Int_Tables_number   1
_cell_volume   157.522
_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  0.273  0.545  0.250  1.0
  Ti  Ti1  1  0.878  0.755  0.035  1.0
  Ti  Ti2  1  0.135  0.270  0.911  1.0
  Ti  Ti3  1  0.878  0.755  0.465  1.0
  Ti  Ti4  1  0.135  0.270  0.589  1.0
  O  O5  1  0.242  0.484  0.423  1.0
  O  O6  1  0.776  0.550  0.611  1.0
  O  O7  1  0.776  0.550  0.889  1.0
  O  O8  1  0.242  0.484  0.077  1.0
  O  O9  1  0.897  0.794  0.250  1.0
  O  O10  1  0.077  0.152  0.750  1.0
  O  O11  1  0.511  0.022  0.986  1.0
  O  O12  1  0.511  0.022  0.514  1.0
[/CIF]
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The material described by MgTi4O8 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded in a see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 8-36°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form corner-sharing OMgTi3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a see-saw-like geometry to two equivalent Mg(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a square co-planar geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.040
_cell_length_b   5.048
_cell_length_c   10.765
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.521
_symmetry_Int_Tables_number   1
_cell_volume   157.522
_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  0.273  0.545  0.250  1.0
  Ti  Ti1  1  0.878  0.755  0.035  1.0
  Ti  Ti2  1  0.135  0.270  0.911  1.0
  Ti  Ti3  1  0.878  0.755  0.465  1.0
  Ti  Ti4  1  0.135  0.270  0.589  1.0
  O  O5  1  0.242  0.484  0.423  1.0
  O  O6  1  0.776  0.550  0.611  1.0
  O  O7  1  0.776  0.550  0.889  1.0
  O  O8  1  0.242  0.484  0.077  1.0
  O  O9  1  0.897  0.794  0.250  1.0
  O  O10  1  0.077  0.152  0.750  1.0
  O  O11  1  0.511  0.022  0.986  1.0
  O  O12  1  0.511  0.022  0.514  1.0
[/CIF]
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