The material structure described by MgTi4O8 crystallizes in the trigonal R3m space group. Mg(1) is bonded to one O(3) and three equivalent O(4) atoms to form MgO4 tetrahedra that share corners with nine equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-57°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Ti(1)O4 tetrahedra, and edges with four equivalent Ti(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1) and three equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1) and three equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mg(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   6.015
_cell_length_b   5.974
_cell_length_c   5.974
_cell_angle_alpha   60.000
_cell_angle_beta   60.257
_cell_angle_gamma   60.257
_symmetry_Int_Tables_number   1
_cell_volume   152.371
_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  0.991  0.003  0.003  1.0
  Ti  Ti1  1  0.266  0.245  0.245  1.0
  Ti  Ti2  1  0.632  0.112  0.628  1.0
  Ti  Ti3  1  0.632  0.628  0.112  1.0
  Ti  Ti4  1  0.632  0.628  0.628  1.0
  O  O5  1  0.398  0.367  0.367  1.0
  O  O6  1  0.398  0.367  0.869  1.0
  O  O7  1  0.398  0.869  0.367  1.0
  O  O8  1  0.870  0.377  0.377  1.0
  O  O9  1  0.394  0.869  0.869  1.0
  O  O10  1  0.834  0.404  0.881  1.0
  O  O11  1  0.834  0.881  0.404  1.0
  O  O12  1  0.834  0.882  0.882  1.0
[/CIF]
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The material structure described by MgTi4O8 crystallizes in the trigonal R3m space group. Mg(1) is bonded to one O(3) and three equivalent O(4) atoms to form MgO4 tetrahedra that share corners with nine equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-57°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Ti(1)O4 tetrahedra, and edges with four equivalent Ti(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1) and three equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1) and three equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mg(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   6.015
_cell_length_b   5.974
_cell_length_c   5.974
_cell_angle_alpha   60.000
_cell_angle_beta   60.257
_cell_angle_gamma   60.257
_symmetry_Int_Tables_number   1
_cell_volume   152.371
_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  0.991  0.003  0.003  1.0
  Ti  Ti1  1  0.266  0.245  0.245  1.0
  Ti  Ti2  1  0.632  0.112  0.628  1.0
  Ti  Ti3  1  0.632  0.628  0.112  1.0
  Ti  Ti4  1  0.632  0.628  0.628  1.0
  O  O5  1  0.398  0.367  0.367  1.0
  O  O6  1  0.398  0.367  0.869  1.0
  O  O7  1  0.398  0.869  0.367  1.0
  O  O8  1  0.870  0.377  0.377  1.0
  O  O9  1  0.394  0.869  0.869  1.0
  O  O10  1  0.834  0.404  0.881  1.0
  O  O11  1  0.834  0.881  0.404  1.0
  O  O12  1  0.834  0.882  0.882  1.0
[/CIF]
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