The material described by TiV4CoO12 crystallizes in the monoclinic C2 space group. 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)O4 tetrahedra, and edges with two equivalent Co(1)O6 octahedra. 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, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-59°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-59°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Ti(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one V(1), and one Co(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Co(1) atom. In the third O site, O(3) is bonded in a trigonal planar 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 bent 120 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to 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_TiV4CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.827
_cell_length_b   6.827
_cell_length_c   5.749
_cell_angle_alpha   75.136
_cell_angle_beta   75.136
_cell_angle_gamma   84.396
_symmetry_Int_Tables_number   1
_cell_volume   250.130
_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
  Ti  Ti0  1  0.095  0.905  0.500  1.0
  V  V1  1  0.795  0.612  0.999  1.0
  V  V2  1  0.615  0.803  0.501  1.0
  V  V3  1  0.388  0.205  0.001  1.0
  V  V4  1  0.197  0.385  0.499  1.0
  Co  Co5  1  0.914  0.086  0.000  1.0
  O  O6  1  0.965  0.813  0.871  1.0
  O  O7  1  0.914  0.383  0.010  1.0
  O  O8  1  0.822  0.970  0.374  1.0
  O  O9  1  0.620  0.647  0.808  1.0
  O  O10  1  0.617  0.086  0.990  1.0
  O  O11  1  0.667  0.626  0.300  1.0
  O  O12  1  0.353  0.380  0.192  1.0
  O  O13  1  0.359  0.914  0.519  1.0
  O  O14  1  0.374  0.333  0.700  1.0
  O  O15  1  0.187  0.035  0.129  1.0
  O  O16  1  0.086  0.641  0.481  1.0
  O  O17  1  0.030  0.178  0.626  1.0
[/CIF]
.
The material described by TiV4CoO12 crystallizes in the monoclinic C2 space group. 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)O4 tetrahedra, and edges with two equivalent Co(1)O6 octahedra. 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, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-59°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-59°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Ti(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one V(1), and one Co(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Co(1) atom. In the third O site, O(3) is bonded in a trigonal planar 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 bent 120 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to 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_TiV4CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.827
_cell_length_b   6.827
_cell_length_c   5.749
_cell_angle_alpha   75.136
_cell_angle_beta   75.136
_cell_angle_gamma   84.396
_symmetry_Int_Tables_number   1
_cell_volume   250.130
_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
  Ti  Ti0  1  0.095  0.905  0.500  1.0
  V  V1  1  0.795  0.612  0.999  1.0
  V  V2  1  0.615  0.803  0.501  1.0
  V  V3  1  0.388  0.205  0.001  1.0
  V  V4  1  0.197  0.385  0.499  1.0
  Co  Co5  1  0.914  0.086  0.000  1.0
  O  O6  1  0.965  0.813  0.871  1.0
  O  O7  1  0.914  0.383  0.010  1.0
  O  O8  1  0.822  0.970  0.374  1.0
  O  O9  1  0.620  0.647  0.808  1.0
  O  O10  1  0.617  0.086  0.990  1.0
  O  O11  1  0.667  0.626  0.300  1.0
  O  O12  1  0.353  0.380  0.192  1.0
  O  O13  1  0.359  0.914  0.519  1.0
  O  O14  1  0.374  0.333  0.700  1.0
  O  O15  1  0.187  0.035  0.129  1.0
  O  O16  1  0.086  0.641  0.481  1.0
  O  O17  1  0.030  0.178  0.626  1.0
[/CIF]
.