The material described by MgTi4O8 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two 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(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.915
_cell_length_b   6.022
_cell_length_c   6.022
_cell_angle_alpha   60.000
_cell_angle_beta   59.400
_cell_angle_gamma   59.400
_symmetry_Int_Tables_number   1
_cell_volume   150.272
_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  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.000  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Ti  Ti4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.271  0.255  0.255  1.0
  O  O6  1  0.703  0.266  0.266  1.0
  O  O7  1  0.271  0.719  0.255  1.0
  O  O8  1  0.271  0.255  0.719  1.0
  O  O9  1  0.729  0.281  0.745  1.0
  O  O10  1  0.729  0.745  0.281  1.0
  O  O11  1  0.297  0.734  0.734  1.0
  O  O12  1  0.729  0.745  0.745  1.0
[/CIF]
.
The material described by MgTi4O8 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two 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(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.915
_cell_length_b   6.022
_cell_length_c   6.022
_cell_angle_alpha   60.000
_cell_angle_beta   59.400
_cell_angle_gamma   59.400
_symmetry_Int_Tables_number   1
_cell_volume   150.272
_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  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.000  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Ti  Ti4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.271  0.255  0.255  1.0
  O  O6  1  0.703  0.266  0.266  1.0
  O  O7  1  0.271  0.719  0.255  1.0
  O  O8  1  0.271  0.255  0.719  1.0
  O  O9  1  0.729  0.281  0.745  1.0
  O  O10  1  0.729  0.745  0.281  1.0
  O  O11  1  0.297  0.734  0.734  1.0
  O  O12  1  0.729  0.745  0.745  1.0
[/CIF]
.