The crystal structure described by MgTiV4CoO12 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form distorted MgO6 pentagonal pyramids that share corners with four equivalent V(1)O4 tetrahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(2)O5 trigonal bipyramids. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Mg(1)O6 pentagonal pyramids. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Mg(1)O6 pentagonal pyramids, and corners with three equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-60°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO5 trigonal bipyramids that share corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent V(1)O4 tetrahedra,  an edgeedge with one Co(1)O6 octahedra, and  an edgeedge with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 33-45°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CoO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Mg(1)O6 pentagonal pyramid, and edges with two equivalent V(2)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one V(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Co(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Ti(1), one V(2), and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Ti(1), and one V(2) atom. is represented by the CIF card [CIF]
data_MgTiV4CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.103
_cell_length_b   7.103
_cell_length_c   5.429
_cell_angle_alpha   71.138
_cell_angle_beta   108.861
_cell_angle_gamma   103.926
_symmetry_Int_Tables_number   1
_cell_volume   242.432
_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  0.721  0.721  0.750  1.0
  Ti  Ti1  1  0.919  0.919  0.250  1.0
  V  V2  1  0.197  0.612  0.764  1.0
  V  V3  1  0.383  0.844  0.211  1.0
  V  V4  1  0.612  0.197  0.736  1.0
  V  V5  1  0.845  0.383  0.289  1.0
  Co  Co6  1  0.091  0.091  0.750  1.0
  O  O7  1  0.023  0.789  0.653  1.0
  O  O8  1  0.060  0.391  0.683  1.0
  O  O9  1  0.170  0.985  0.147  1.0
  O  O10  1  0.400  0.702  0.619  1.0
  O  O11  1  0.391  0.060  0.817  1.0
  O  O12  1  0.286  0.592  0.105  1.0
  O  O13  1  0.702  0.400  0.881  1.0
  O  O14  1  0.667  0.869  0.339  1.0
  O  O15  1  0.592  0.286  0.395  1.0
  O  O16  1  0.789  0.023  0.847  1.0
  O  O17  1  0.869  0.667  0.161  1.0
  O  O18  1  0.985  0.170  0.353  1.0
[/CIF]
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The crystal structure described by MgTiV4CoO12 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form distorted MgO6 pentagonal pyramids that share corners with four equivalent V(1)O4 tetrahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(2)O5 trigonal bipyramids. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Mg(1)O6 pentagonal pyramids. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Mg(1)O6 pentagonal pyramids, and corners with three equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-60°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO5 trigonal bipyramids that share corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent V(1)O4 tetrahedra,  an edgeedge with one Co(1)O6 octahedra, and  an edgeedge with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 33-45°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CoO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Mg(1)O6 pentagonal pyramid, and edges with two equivalent V(2)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one V(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Co(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Ti(1), one V(2), and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Ti(1), and one V(2) atom. is represented by the CIF card [CIF]
data_MgTiV4CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.103
_cell_length_b   7.103
_cell_length_c   5.429
_cell_angle_alpha   71.138
_cell_angle_beta   108.861
_cell_angle_gamma   103.926
_symmetry_Int_Tables_number   1
_cell_volume   242.432
_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  0.721  0.721  0.750  1.0
  Ti  Ti1  1  0.919  0.919  0.250  1.0
  V  V2  1  0.197  0.612  0.764  1.0
  V  V3  1  0.383  0.844  0.211  1.0
  V  V4  1  0.612  0.197  0.736  1.0
  V  V5  1  0.845  0.383  0.289  1.0
  Co  Co6  1  0.091  0.091  0.750  1.0
  O  O7  1  0.023  0.789  0.653  1.0
  O  O8  1  0.060  0.391  0.683  1.0
  O  O9  1  0.170  0.985  0.147  1.0
  O  O10  1  0.400  0.702  0.619  1.0
  O  O11  1  0.391  0.060  0.817  1.0
  O  O12  1  0.286  0.592  0.105  1.0
  O  O13  1  0.702  0.400  0.881  1.0
  O  O14  1  0.667  0.869  0.339  1.0
  O  O15  1  0.592  0.286  0.395  1.0
  O  O16  1  0.789  0.023  0.847  1.0
  O  O17  1  0.869  0.667  0.161  1.0
  O  O18  1  0.985  0.170  0.353  1.0
[/CIF]
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