The crystal structure described by MgTiV4CoO12 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(3) and two equivalent O(5) atoms to form distorted MgO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O5 trigonal bipyramids, and  an edgeedge with one Ti(1)O6 octahedra. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O5 trigonal bipyramids, and  an edgeedge with one Mg(1)O4 tetrahedra. 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,  a cornercorner with one Mg(1)O4 tetrahedra, and corners with three equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. 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 two equivalent Mg(1)O4 tetrahedra, and corners with three equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-62°. Co(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to 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 to one Mg(1), one Ti(1), one V(2), and one Co(1) atom to form a mixture of corner and edge-sharing OMgTiVCo tetrahedra. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(1) and one V(2) atom. is represented by the CIF file [CIF]
data_MgTiV4CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.870
_cell_length_b   6.878
_cell_length_c   5.777
_cell_angle_alpha   73.752
_cell_angle_beta   106.218
_cell_angle_gamma   102.628
_symmetry_Int_Tables_number   1
_cell_volume   248.700
_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  0.292  0.292  0.250  1.0
  Ti  Ti1  1  0.918  0.917  0.250  1.0
  V  V2  1  0.180  0.624  0.710  1.0
  V  V3  1  0.379  0.828  0.185  1.0
  V  V4  1  0.624  0.180  0.790  1.0
  V  V5  1  0.828  0.379  0.315  1.0
  Co  Co6  1  0.094  0.094  0.750  1.0
  O  O7  1  0.032  0.821  0.626  1.0
  O  O8  1  0.020  0.392  0.687  1.0
  O  O9  1  0.202  0.027  0.141  1.0
  O  O10  1  0.349  0.664  0.526  1.0
  O  O11  1  0.392  0.020  0.813  1.0
  O  O12  1  0.303  0.582  0.038  1.0
  O  O13  1  0.664  0.348  0.975  1.0
  O  O14  1  0.661  0.921  0.274  1.0
  O  O15  1  0.582  0.303  0.462  1.0
  O  O16  1  0.821  0.032  0.874  1.0
  O  O17  1  0.920  0.661  0.225  1.0
  O  O18  1  0.027  0.202  0.360  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(3) and two equivalent O(5) atoms to form distorted MgO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O5 trigonal bipyramids, and  an edgeedge with one Ti(1)O6 octahedra. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O5 trigonal bipyramids, and  an edgeedge with one Mg(1)O4 tetrahedra. 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,  a cornercorner with one Mg(1)O4 tetrahedra, and corners with three equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. 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 two equivalent Mg(1)O4 tetrahedra, and corners with three equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-62°. Co(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to 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 to one Mg(1), one Ti(1), one V(2), and one Co(1) atom to form a mixture of corner and edge-sharing OMgTiVCo tetrahedra. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(1) and one V(2) atom. is represented by the CIF file [CIF]
data_MgTiV4CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.870
_cell_length_b   6.878
_cell_length_c   5.777
_cell_angle_alpha   73.752
_cell_angle_beta   106.218
_cell_angle_gamma   102.628
_symmetry_Int_Tables_number   1
_cell_volume   248.700
_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  0.292  0.292  0.250  1.0
  Ti  Ti1  1  0.918  0.917  0.250  1.0
  V  V2  1  0.180  0.624  0.710  1.0
  V  V3  1  0.379  0.828  0.185  1.0
  V  V4  1  0.624  0.180  0.790  1.0
  V  V5  1  0.828  0.379  0.315  1.0
  Co  Co6  1  0.094  0.094  0.750  1.0
  O  O7  1  0.032  0.821  0.626  1.0
  O  O8  1  0.020  0.392  0.687  1.0
  O  O9  1  0.202  0.027  0.141  1.0
  O  O10  1  0.349  0.664  0.526  1.0
  O  O11  1  0.392  0.020  0.813  1.0
  O  O12  1  0.303  0.582  0.038  1.0
  O  O13  1  0.664  0.348  0.975  1.0
  O  O14  1  0.661  0.921  0.274  1.0
  O  O15  1  0.582  0.303  0.462  1.0
  O  O16  1  0.821  0.032  0.874  1.0
  O  O17  1  0.920  0.661  0.225  1.0
  O  O18  1  0.027  0.202  0.360  1.0
[/CIF]
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