The material structure described by MgTi4O8 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(2) 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(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form distorted corner-sharing OMgTi3 trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.751
_cell_length_b   5.746
_cell_length_c   5.875
_cell_angle_alpha   59.262
_cell_angle_beta   59.293
_cell_angle_gamma   74.792
_symmetry_Int_Tables_number   1
_cell_volume   143.474
_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  0.126  0.624  0.747  1.0
  Ti  Ti1  1  0.136  0.069  0.898  1.0
  Ti  Ti2  1  0.115  0.180  0.353  1.0
  Ti  Ti3  1  0.571  0.613  0.158  1.0
  Ti  Ti4  1  0.680  0.637  0.592  1.0
  O  O5  1  0.302  0.333  0.451  1.0
  O  O6  1  0.439  0.819  0.378  1.0
  O  O7  1  0.318  0.311  0.928  1.0
  O  O8  1  0.833  0.447  0.341  1.0
  O  O9  1  0.417  0.802  0.872  1.0
  O  O10  1  0.811  0.430  0.886  1.0
  O  O11  1  0.949  0.915  0.337  1.0
  O  O12  1  0.933  0.938  0.807  1.0
[/CIF]
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The material structure described by MgTi4O8 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(2) 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(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form distorted corner-sharing OMgTi3 trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.751
_cell_length_b   5.746
_cell_length_c   5.875
_cell_angle_alpha   59.262
_cell_angle_beta   59.293
_cell_angle_gamma   74.792
_symmetry_Int_Tables_number   1
_cell_volume   143.474
_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  0.126  0.624  0.747  1.0
  Ti  Ti1  1  0.136  0.069  0.898  1.0
  Ti  Ti2  1  0.115  0.180  0.353  1.0
  Ti  Ti3  1  0.571  0.613  0.158  1.0
  Ti  Ti4  1  0.680  0.637  0.592  1.0
  O  O5  1  0.302  0.333  0.451  1.0
  O  O6  1  0.439  0.819  0.378  1.0
  O  O7  1  0.318  0.311  0.928  1.0
  O  O8  1  0.833  0.447  0.341  1.0
  O  O9  1  0.417  0.802  0.872  1.0
  O  O10  1  0.811  0.430  0.886  1.0
  O  O11  1  0.949  0.915  0.337  1.0
  O  O12  1  0.933  0.938  0.807  1.0
[/CIF]
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