The material described by Li2V5CoO12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(3)O4 trigonal pyramids, and edges with two equivalent Co(1)O6 octahedra. In the second V site, V(2) 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 V(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and corners with two equivalent V(3)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 35-62°. In the third V site, V(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form distorted VO4 trigonal pyramids that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-69°. 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 four equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 trigonal pyramids, and edges with two equivalent V(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one V(1), one V(2), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(2) and one Co(1) atom. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(3), and one Co(1) atom to form a mixture of corner and edge-sharing OLiV2Co tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V5CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.918
_cell_length_b   6.918
_cell_length_c   5.700
_cell_angle_alpha   73.322
_cell_angle_beta   106.678
_cell_angle_gamma   99.978
_symmetry_Int_Tables_number   1
_cell_volume   249.103
_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
  Li  Li0  1  0.271  0.271  0.250  1.0
  Li  Li1  1  0.745  0.745  0.750  1.0
  V  V2  1  0.921  0.921  0.250  1.0
  V  V3  1  0.195  0.613  0.758  1.0
  V  V4  1  0.389  0.818  0.242  1.0
  V  V5  1  0.613  0.195  0.742  1.0
  V  V6  1  0.818  0.389  0.258  1.0
  Co  Co7  1  0.089  0.089  0.750  1.0
  O  O8  1  0.022  0.798  0.650  1.0
  O  O9  1  0.065  0.380  0.743  1.0
  O  O10  1  0.192  0.997  0.148  1.0
  O  O11  1  0.374  0.669  0.578  1.0
  O  O12  1  0.380  0.065  0.757  1.0
  O  O13  1  0.316  0.595  0.081  1.0
  O  O14  1  0.669  0.374  0.922  1.0
  O  O15  1  0.655  0.895  0.320  1.0
  O  O16  1  0.595  0.316  0.419  1.0
  O  O17  1  0.798  0.022  0.850  1.0
  O  O18  1  0.895  0.655  0.180  1.0
  O  O19  1  0.997  0.192  0.352  1.0
[/CIF]
.
The material described by Li2V5CoO12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(3)O4 trigonal pyramids, and edges with two equivalent Co(1)O6 octahedra. In the second V site, V(2) 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 V(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and corners with two equivalent V(3)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 35-62°. In the third V site, V(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form distorted VO4 trigonal pyramids that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-69°. 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 four equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 trigonal pyramids, and edges with two equivalent V(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one V(1), one V(2), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(2) and one Co(1) atom. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(3), and one Co(1) atom to form a mixture of corner and edge-sharing OLiV2Co tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V5CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.918
_cell_length_b   6.918
_cell_length_c   5.700
_cell_angle_alpha   73.322
_cell_angle_beta   106.678
_cell_angle_gamma   99.978
_symmetry_Int_Tables_number   1
_cell_volume   249.103
_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
  Li  Li0  1  0.271  0.271  0.250  1.0
  Li  Li1  1  0.745  0.745  0.750  1.0
  V  V2  1  0.921  0.921  0.250  1.0
  V  V3  1  0.195  0.613  0.758  1.0
  V  V4  1  0.389  0.818  0.242  1.0
  V  V5  1  0.613  0.195  0.742  1.0
  V  V6  1  0.818  0.389  0.258  1.0
  Co  Co7  1  0.089  0.089  0.750  1.0
  O  O8  1  0.022  0.798  0.650  1.0
  O  O9  1  0.065  0.380  0.743  1.0
  O  O10  1  0.192  0.997  0.148  1.0
  O  O11  1  0.374  0.669  0.578  1.0
  O  O12  1  0.380  0.065  0.757  1.0
  O  O13  1  0.316  0.595  0.081  1.0
  O  O14  1  0.669  0.374  0.922  1.0
  O  O15  1  0.655  0.895  0.320  1.0
  O  O16  1  0.595  0.316  0.419  1.0
  O  O17  1  0.798  0.022  0.850  1.0
  O  O18  1  0.895  0.655  0.180  1.0
  O  O19  1  0.997  0.192  0.352  1.0
[/CIF]
.