The material described by MgTi4(CoO5)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 6-coordinate geometry to one Co(1), one O(4), and four equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(5) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 29-47°. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-57°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and one Ti(2) atom to form distorted OMg2Ti2 tetrahedra that share  a cornercorner with one O(3)Ti2Co2 tetrahedra, corners with three equivalent O(2)Ti3Co tetrahedra, corners with four equivalent O(1)Mg2Ti2 tetrahedra, corners with three equivalent O(4)MgTi2Co2 trigonal bipyramids, corners with three equivalent O(5)Ti3Co trigonal pyramids, and  an edgeedge with one O(1)Mg2Ti2 tetrahedra. In the second O site, O(2) is bonded to one Ti(1), two equivalent Ti(2), and one Co(1) atom to form distorted OTi3Co tetrahedra that share  a cornercorner with one O(3)Ti2Co2 tetrahedra, corners with three equivalent O(1)Mg2Ti2 tetrahedra, corners with three equivalent O(2)Ti3Co tetrahedra, edges with two equivalent O(4)MgTi2Co2 trigonal bipyramids, and edges with two equivalent O(5)Ti3Co trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Ti(1) and two equivalent Co(2) atoms to form distorted OTi2Co2 tetrahedra that share corners with two equivalent O(1)Mg2Ti2 tetrahedra, corners with two equivalent O(3)Ti2Co2 tetrahedra, corners with two equivalent O(2)Ti3Co tetrahedra, and edges with four equivalent O(5)Ti3Co trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(1), two equivalent Ti(2), and two equivalent Co(1) atoms to form distorted OMgTi2Co2 trigonal bipyramids that share corners with six equivalent O(1)Mg2Ti2 tetrahedra, corners with two equivalent O(4)MgTi2Co2 trigonal bipyramids, corners with two equivalent O(5)Ti3Co trigonal pyramids, and edges with four equivalent O(2)Ti3Co tetrahedra. In the fifth O site, O(5) is bonded to one Ti(2), two equivalent Ti(1), and one Co(2) atom to form distorted OTi3Co trigonal pyramids that share corners with three equivalent O(1)Mg2Ti2 tetrahedra,  a cornercorner with one O(4)MgTi2Co2 trigonal bipyramid, corners with three equivalent O(5)Ti3Co trigonal pyramids, edges with two equivalent O(3)Ti2Co2 tetrahedra, and edges with two equivalent O(2)Ti3Co tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one Co(2) atom. is represented by the CIF card [CIF]
data_MgTi4(CoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.779
_cell_length_b   5.361
_cell_length_c   10.121
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.648
_symmetry_Int_Tables_number   1
_cell_volume   191.869
_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  0.550  0.107  0.250  1.0
  Ti  Ti1  1  0.125  0.249  0.568  1.0
  Ti  Ti2  1  0.125  0.249  0.932  1.0
  Ti  Ti3  1  0.857  0.715  0.060  1.0
  Ti  Ti4  1  0.857  0.715  0.440  1.0
  Co  Co5  1  0.292  0.586  0.250  1.0
  Co  Co6  1  0.801  0.601  0.750  1.0
  O  O7  1  0.034  0.067  0.119  1.0
  O  O8  1  0.307  0.614  0.048  1.0
  O  O9  1  0.034  0.067  0.381  1.0
  O  O10  1  0.307  0.614  0.452  1.0
  O  O11  1  0.204  0.409  0.750  1.0
  O  O12  1  0.753  0.508  0.250  1.0
  O  O13  1  0.673  0.345  0.557  1.0
  O  O14  1  0.946  0.891  0.887  1.0
  O  O15  1  0.673  0.345  0.943  1.0
  O  O16  1  0.946  0.891  0.613  1.0
[/CIF]
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The material described by MgTi4(CoO5)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 6-coordinate geometry to one Co(1), one O(4), and four equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(5) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 29-47°. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-57°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and one Ti(2) atom to form distorted OMg2Ti2 tetrahedra that share  a cornercorner with one O(3)Ti2Co2 tetrahedra, corners with three equivalent O(2)Ti3Co tetrahedra, corners with four equivalent O(1)Mg2Ti2 tetrahedra, corners with three equivalent O(4)MgTi2Co2 trigonal bipyramids, corners with three equivalent O(5)Ti3Co trigonal pyramids, and  an edgeedge with one O(1)Mg2Ti2 tetrahedra. In the second O site, O(2) is bonded to one Ti(1), two equivalent Ti(2), and one Co(1) atom to form distorted OTi3Co tetrahedra that share  a cornercorner with one O(3)Ti2Co2 tetrahedra, corners with three equivalent O(1)Mg2Ti2 tetrahedra, corners with three equivalent O(2)Ti3Co tetrahedra, edges with two equivalent O(4)MgTi2Co2 trigonal bipyramids, and edges with two equivalent O(5)Ti3Co trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Ti(1) and two equivalent Co(2) atoms to form distorted OTi2Co2 tetrahedra that share corners with two equivalent O(1)Mg2Ti2 tetrahedra, corners with two equivalent O(3)Ti2Co2 tetrahedra, corners with two equivalent O(2)Ti3Co tetrahedra, and edges with four equivalent O(5)Ti3Co trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(1), two equivalent Ti(2), and two equivalent Co(1) atoms to form distorted OMgTi2Co2 trigonal bipyramids that share corners with six equivalent O(1)Mg2Ti2 tetrahedra, corners with two equivalent O(4)MgTi2Co2 trigonal bipyramids, corners with two equivalent O(5)Ti3Co trigonal pyramids, and edges with four equivalent O(2)Ti3Co tetrahedra. In the fifth O site, O(5) is bonded to one Ti(2), two equivalent Ti(1), and one Co(2) atom to form distorted OTi3Co trigonal pyramids that share corners with three equivalent O(1)Mg2Ti2 tetrahedra,  a cornercorner with one O(4)MgTi2Co2 trigonal bipyramid, corners with three equivalent O(5)Ti3Co trigonal pyramids, edges with two equivalent O(3)Ti2Co2 tetrahedra, and edges with two equivalent O(2)Ti3Co tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one Co(2) atom. is represented by the CIF card [CIF]
data_MgTi4(CoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.779
_cell_length_b   5.361
_cell_length_c   10.121
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.648
_symmetry_Int_Tables_number   1
_cell_volume   191.869
_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  0.550  0.107  0.250  1.0
  Ti  Ti1  1  0.125  0.249  0.568  1.0
  Ti  Ti2  1  0.125  0.249  0.932  1.0
  Ti  Ti3  1  0.857  0.715  0.060  1.0
  Ti  Ti4  1  0.857  0.715  0.440  1.0
  Co  Co5  1  0.292  0.586  0.250  1.0
  Co  Co6  1  0.801  0.601  0.750  1.0
  O  O7  1  0.034  0.067  0.119  1.0
  O  O8  1  0.307  0.614  0.048  1.0
  O  O9  1  0.034  0.067  0.381  1.0
  O  O10  1  0.307  0.614  0.452  1.0
  O  O11  1  0.204  0.409  0.750  1.0
  O  O12  1  0.753  0.508  0.250  1.0
  O  O13  1  0.673  0.345  0.557  1.0
  O  O14  1  0.946  0.891  0.887  1.0
  O  O15  1  0.673  0.345  0.943  1.0
  O  O16  1  0.946  0.891  0.613  1.0
[/CIF]
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