The material structure described by MgTi2Al4O10 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Al(1)O5 trigonal bipyramids, and edges with four equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-45°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form AlO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, corners with three equivalent Al(1)O5 trigonal bipyramids, and  an edgeedge with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-72°. In the second Al site, Al(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form distorted AlO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with three equivalent Al(2)O6 octahedra, corners with two equivalent Al(1)O5 trigonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and  an edgeedge with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-46°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), and two equivalent Al(2) atoms to form distorted OMgTiAl2 trigonal pyramids that share corners with four equivalent O(3)Mg2TiAl2 trigonal bipyramids, corners with two equivalent O(1)MgTiAl2 trigonal pyramids, corners with two equivalent O(2)TiAl3 trigonal pyramids, edges with two equivalent O(3)Mg2TiAl2 trigonal bipyramids, and  an edgeedge with one O(1)MgTiAl2 trigonal pyramid. In the second O site, O(2) is bonded to one Ti(2), one Al(2), and two equivalent Al(1) atoms to form OTiAl3 trigonal pyramids that share corners with three equivalent O(3)Mg2TiAl2 trigonal bipyramids, corners with two equivalent O(1)MgTiAl2 trigonal pyramids, corners with three equivalent O(2)TiAl3 trigonal pyramids, and edges with two equivalent O(6)Ti2Al2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Mg(1), one Ti(1), one Al(1), and one Al(2) atom to form OMg2TiAl2 trigonal bipyramids that share  a cornercorner with one O(6)Ti2Al2 tetrahedra, corners with four equivalent O(3)Mg2TiAl2 trigonal bipyramids, corners with three equivalent O(2)TiAl3 trigonal pyramids, corners with four equivalent O(1)MgTiAl2 trigonal pyramids, edges with two equivalent O(1)MgTiAl2 trigonal pyramids, and  a faceface with one O(3)Mg2TiAl2 trigonal bipyramid. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(2), one Al(1), and one Al(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and two equivalent Al(2) atoms. In the sixth O site, O(6) is bonded to two equivalent Ti(2) and two equivalent Al(1) atoms to form OTi2Al2 tetrahedra that share corners with two equivalent O(6)Ti2Al2 tetrahedra, corners with two equivalent O(3)Mg2TiAl2 trigonal bipyramids, and edges with four equivalent O(2)TiAl3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2Al4O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.552
_cell_length_b   5.336
_cell_length_c   9.854
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.444
_symmetry_Int_Tables_number   1
_cell_volume   176.101
_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  0.484  0.967  0.750  1.0
  Ti  Ti1  1  0.202  0.404  0.750  1.0
  Ti  Ti2  1  0.801  0.603  0.250  1.0
  Al  Al3  1  0.117  0.236  0.432  1.0
  Al  Al4  1  0.859  0.718  0.545  1.0
  Al  Al5  1  0.117  0.236  0.068  1.0
  Al  Al6  1  0.859  0.718  0.955  1.0
  O  O7  1  0.343  0.687  0.590  1.0
  O  O8  1  0.691  0.382  0.447  1.0
  O  O9  1  0.691  0.382  0.053  1.0
  O  O10  1  0.343  0.687  0.910  1.0
  O  O11  1  0.046  0.093  0.618  1.0
  O  O12  1  0.947  0.894  0.384  1.0
  O  O13  1  0.774  0.549  0.750  1.0
  O  O14  1  0.197  0.395  0.250  1.0
  O  O15  1  0.046  0.093  0.882  1.0
  O  O16  1  0.947  0.894  0.116  1.0
[/CIF]
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The material structure described by MgTi2Al4O10 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Al(1)O5 trigonal bipyramids, and edges with four equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-45°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form AlO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, corners with three equivalent Al(1)O5 trigonal bipyramids, and  an edgeedge with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-72°. In the second Al site, Al(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form distorted AlO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with three equivalent Al(2)O6 octahedra, corners with two equivalent Al(1)O5 trigonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and  an edgeedge with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-46°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), and two equivalent Al(2) atoms to form distorted OMgTiAl2 trigonal pyramids that share corners with four equivalent O(3)Mg2TiAl2 trigonal bipyramids, corners with two equivalent O(1)MgTiAl2 trigonal pyramids, corners with two equivalent O(2)TiAl3 trigonal pyramids, edges with two equivalent O(3)Mg2TiAl2 trigonal bipyramids, and  an edgeedge with one O(1)MgTiAl2 trigonal pyramid. In the second O site, O(2) is bonded to one Ti(2), one Al(2), and two equivalent Al(1) atoms to form OTiAl3 trigonal pyramids that share corners with three equivalent O(3)Mg2TiAl2 trigonal bipyramids, corners with two equivalent O(1)MgTiAl2 trigonal pyramids, corners with three equivalent O(2)TiAl3 trigonal pyramids, and edges with two equivalent O(6)Ti2Al2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Mg(1), one Ti(1), one Al(1), and one Al(2) atom to form OMg2TiAl2 trigonal bipyramids that share  a cornercorner with one O(6)Ti2Al2 tetrahedra, corners with four equivalent O(3)Mg2TiAl2 trigonal bipyramids, corners with three equivalent O(2)TiAl3 trigonal pyramids, corners with four equivalent O(1)MgTiAl2 trigonal pyramids, edges with two equivalent O(1)MgTiAl2 trigonal pyramids, and  a faceface with one O(3)Mg2TiAl2 trigonal bipyramid. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(2), one Al(1), and one Al(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and two equivalent Al(2) atoms. In the sixth O site, O(6) is bonded to two equivalent Ti(2) and two equivalent Al(1) atoms to form OTi2Al2 tetrahedra that share corners with two equivalent O(6)Ti2Al2 tetrahedra, corners with two equivalent O(3)Mg2TiAl2 trigonal bipyramids, and edges with four equivalent O(2)TiAl3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2Al4O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.552
_cell_length_b   5.336
_cell_length_c   9.854
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.444
_symmetry_Int_Tables_number   1
_cell_volume   176.101
_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  0.484  0.967  0.750  1.0
  Ti  Ti1  1  0.202  0.404  0.750  1.0
  Ti  Ti2  1  0.801  0.603  0.250  1.0
  Al  Al3  1  0.117  0.236  0.432  1.0
  Al  Al4  1  0.859  0.718  0.545  1.0
  Al  Al5  1  0.117  0.236  0.068  1.0
  Al  Al6  1  0.859  0.718  0.955  1.0
  O  O7  1  0.343  0.687  0.590  1.0
  O  O8  1  0.691  0.382  0.447  1.0
  O  O9  1  0.691  0.382  0.053  1.0
  O  O10  1  0.343  0.687  0.910  1.0
  O  O11  1  0.046  0.093  0.618  1.0
  O  O12  1  0.947  0.894  0.384  1.0
  O  O13  1  0.774  0.549  0.750  1.0
  O  O14  1  0.197  0.395  0.250  1.0
  O  O15  1  0.046  0.093  0.882  1.0
  O  O16  1  0.947  0.894  0.116  1.0
[/CIF]
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