The crystal structure described by MgTi4O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form a mixture of distorted edge and corner-sharing TiO7 pentagonal bipyramids. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of distorted edge and corner-sharing TiO7 pentagonal bipyramids. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. In the fourth Ti site, Ti(4) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom to form distorted OMgTi4 trigonal bipyramids that share corners with two equivalent O(4)MgTi4 square pyramids, corners with two equivalent O(7)MgTi3 trigonal pyramids, corners with two equivalent O(3)Ti4 trigonal pyramids,  an edgeedge with one O(7)MgTi3 trigonal pyramid,  an edgeedge with one O(3)Ti4 trigonal pyramid, and  a faceface with one O(4)MgTi4 square pyramid. In the second O site, O(2) is bonded in a see-saw-like geometry to one Mg(1), one Ti(1), one Ti(3), and one Ti(4) atom. In the third O site, O(3) is bonded to one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom to form OTi4 trigonal pyramids that share corners with two equivalent O(4)MgTi4 square pyramids, corners with two equivalent O(1)MgTi4 trigonal bipyramids, corners with three equivalent O(7)MgTi3 trigonal pyramids,  an edgeedge with one O(4)MgTi4 square pyramid, and  an edgeedge with one O(1)MgTi4 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom to form distorted OMgTi4 square pyramids that share corners with two equivalent O(1)MgTi4 trigonal bipyramids, corners with two equivalent O(7)MgTi3 trigonal pyramids, corners with two equivalent O(3)Ti4 trigonal pyramids,  an edgeedge with one O(7)MgTi3 trigonal pyramid,  an edgeedge with one O(3)Ti4 trigonal pyramid, and  a faceface with one O(1)MgTi4 trigonal bipyramid. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(4) atom. In the sixth O site, O(6) is bonded in a see-saw-like geometry to one Mg(1), one Ti(2), one Ti(3), and one Ti(4) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom to form OMgTi3 trigonal pyramids that share corners with two equivalent O(4)MgTi4 square pyramids, corners with two equivalent O(1)MgTi4 trigonal bipyramids, corners with three equivalent O(3)Ti4 trigonal pyramids,  an edgeedge with one O(4)MgTi4 square pyramid, and  an edgeedge with one O(1)MgTi4 trigonal bipyramid. In the eighth O site, O(8) is bonded in a see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(4) atom. is represented by the CIF card [CIF]
data_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.380
_cell_length_b   5.306
_cell_length_c   5.386
_cell_angle_alpha   108.191
_cell_angle_beta   73.348
_cell_angle_gamma   108.969
_symmetry_Int_Tables_number   1
_cell_volume   135.182
_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  0.852  0.570  0.200  1.0
  Ti  Ti1  1  0.726  0.316  0.678  1.0
  Ti  Ti2  1  0.117  0.093  0.067  1.0
  Ti  Ti3  1  0.350  0.700  0.439  1.0
  Ti  Ti4  1  0.588  0.826  0.938  1.0
  O  O5  1  0.720  0.944  0.301  1.0
  O  O6  1  0.551  0.534  0.569  1.0
  O  O7  1  0.409  0.007  0.751  1.0
  O  O8  1  0.467  0.457  0.062  1.0
  O  O9  1  0.936  0.706  0.842  1.0
  O  O10  1  0.232  0.879  0.225  1.0
  O  O11  1  0.033  0.396  0.381  1.0
  O  O12  1  0.881  0.197  0.898  1.0
[/CIF]
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The crystal structure described by MgTi4O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form a mixture of distorted edge and corner-sharing TiO7 pentagonal bipyramids. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of distorted edge and corner-sharing TiO7 pentagonal bipyramids. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. In the fourth Ti site, Ti(4) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom to form distorted OMgTi4 trigonal bipyramids that share corners with two equivalent O(4)MgTi4 square pyramids, corners with two equivalent O(7)MgTi3 trigonal pyramids, corners with two equivalent O(3)Ti4 trigonal pyramids,  an edgeedge with one O(7)MgTi3 trigonal pyramid,  an edgeedge with one O(3)Ti4 trigonal pyramid, and  a faceface with one O(4)MgTi4 square pyramid. In the second O site, O(2) is bonded in a see-saw-like geometry to one Mg(1), one Ti(1), one Ti(3), and one Ti(4) atom. In the third O site, O(3) is bonded to one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom to form OTi4 trigonal pyramids that share corners with two equivalent O(4)MgTi4 square pyramids, corners with two equivalent O(1)MgTi4 trigonal bipyramids, corners with three equivalent O(7)MgTi3 trigonal pyramids,  an edgeedge with one O(4)MgTi4 square pyramid, and  an edgeedge with one O(1)MgTi4 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom to form distorted OMgTi4 square pyramids that share corners with two equivalent O(1)MgTi4 trigonal bipyramids, corners with two equivalent O(7)MgTi3 trigonal pyramids, corners with two equivalent O(3)Ti4 trigonal pyramids,  an edgeedge with one O(7)MgTi3 trigonal pyramid,  an edgeedge with one O(3)Ti4 trigonal pyramid, and  a faceface with one O(1)MgTi4 trigonal bipyramid. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(4) atom. In the sixth O site, O(6) is bonded in a see-saw-like geometry to one Mg(1), one Ti(2), one Ti(3), and one Ti(4) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom to form OMgTi3 trigonal pyramids that share corners with two equivalent O(4)MgTi4 square pyramids, corners with two equivalent O(1)MgTi4 trigonal bipyramids, corners with three equivalent O(3)Ti4 trigonal pyramids,  an edgeedge with one O(4)MgTi4 square pyramid, and  an edgeedge with one O(1)MgTi4 trigonal bipyramid. In the eighth O site, O(8) is bonded in a see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(4) atom. is represented by the CIF card [CIF]
data_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.380
_cell_length_b   5.306
_cell_length_c   5.386
_cell_angle_alpha   108.191
_cell_angle_beta   73.348
_cell_angle_gamma   108.969
_symmetry_Int_Tables_number   1
_cell_volume   135.182
_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  0.852  0.570  0.200  1.0
  Ti  Ti1  1  0.726  0.316  0.678  1.0
  Ti  Ti2  1  0.117  0.093  0.067  1.0
  Ti  Ti3  1  0.350  0.700  0.439  1.0
  Ti  Ti4  1  0.588  0.826  0.938  1.0
  O  O5  1  0.720  0.944  0.301  1.0
  O  O6  1  0.551  0.534  0.569  1.0
  O  O7  1  0.409  0.007  0.751  1.0
  O  O8  1  0.467  0.457  0.062  1.0
  O  O9  1  0.936  0.706  0.842  1.0
  O  O10  1  0.232  0.879  0.225  1.0
  O  O11  1  0.033  0.396  0.381  1.0
  O  O12  1  0.881  0.197  0.898  1.0
[/CIF]
.