The compound described by MgTi4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and faces with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. In the third Ti site, Ti(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-57°. In the fourth Ti site, Ti(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(3), and one Ti(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(3), and one Ti(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.891
_cell_length_b   4.940
_cell_length_c   5.752
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.453
_symmetry_Int_Tables_number   1
_cell_volume   138.968
_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  0.000  0.750  0.404  1.0
  Ti  Ti1  1  0.500  0.750  0.329  1.0
  Ti  Ti2  1  0.000  0.250  0.125  1.0
  Ti  Ti3  1  0.500  0.250  0.671  1.0
  Ti  Ti4  1  0.000  0.750  0.871  1.0
  O  O5  1  0.738  0.069  0.369  1.0
  O  O6  1  0.223  0.912  0.135  1.0
  O  O7  1  0.777  0.588  0.135  1.0
  O  O8  1  0.262  0.431  0.369  1.0
  O  O9  1  0.728  0.585  0.618  1.0
  O  O10  1  0.235  0.412  0.868  1.0
  O  O11  1  0.765  0.088  0.868  1.0
  O  O12  1  0.272  0.915  0.618  1.0
[/CIF]
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The compound described by MgTi4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and faces with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. In the third Ti site, Ti(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-57°. In the fourth Ti site, Ti(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(3), and one Ti(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(3), and one Ti(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.891
_cell_length_b   4.940
_cell_length_c   5.752
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.453
_symmetry_Int_Tables_number   1
_cell_volume   138.968
_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  0.000  0.750  0.404  1.0
  Ti  Ti1  1  0.500  0.750  0.329  1.0
  Ti  Ti2  1  0.000  0.250  0.125  1.0
  Ti  Ti3  1  0.500  0.250  0.671  1.0
  Ti  Ti4  1  0.000  0.750  0.871  1.0
  O  O5  1  0.738  0.069  0.369  1.0
  O  O6  1  0.223  0.912  0.135  1.0
  O  O7  1  0.777  0.588  0.135  1.0
  O  O8  1  0.262  0.431  0.369  1.0
  O  O9  1  0.728  0.585  0.618  1.0
  O  O10  1  0.235  0.412  0.868  1.0
  O  O11  1  0.765  0.088  0.868  1.0
  O  O12  1  0.272  0.915  0.618  1.0
[/CIF]
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