The compound described by Li2TiV5O12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and two equivalent O(5) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent V(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent V(3)O5 trigonal bipyramids and  an edgeedge with one V(1)O6 octahedra. Ti(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), 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(2), and two equivalent O(3) atoms to form distorted VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent V(3)O5 trigonal bipyramids. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(6) atom. In the third V site, V(3) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted VO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Ti(1), one V(1), and one V(2) atom to form a mixture of distorted corner and edge-sharing OLiTiV2 tetrahedra. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded to one Li(1), one Ti(1), one V(1), and one V(3) atom to form a mixture of corner and edge-sharing OLiTiV2 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar 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 3-coordinate geometry to one Ti(1), one V(2), and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiV5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.893
_cell_length_b   6.893
_cell_length_c   5.695
_cell_angle_alpha   71.403
_cell_angle_beta   108.597
_cell_angle_gamma   106.157
_symmetry_Int_Tables_number   1
_cell_volume   238.340
_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  0.308  0.308  0.250  1.0
  Li  Li1  1  0.696  0.696  0.750  1.0
  Ti  Ti2  1  0.922  0.922  0.250  1.0
  V  V3  1  0.076  0.076  0.750  1.0
  V  V4  1  0.175  0.632  0.684  1.0
  V  V5  1  0.364  0.833  0.179  1.0
  V  V6  1  0.632  0.175  0.816  1.0
  V  V7  1  0.833  0.364  0.321  1.0
  O  O8  1  0.984  0.807  0.647  1.0
  O  O9  1  0.037  0.355  0.703  1.0
  O  O10  1  0.183  0.032  0.122  1.0
  O  O11  1  0.393  0.695  0.551  1.0
  O  O12  1  0.355  0.037  0.797  1.0
  O  O13  1  0.290  0.600  0.035  1.0
  O  O14  1  0.695  0.393  0.949  1.0
  O  O15  1  0.657  0.962  0.212  1.0
  O  O16  1  0.600  0.290  0.465  1.0
  O  O17  1  0.807  0.984  0.853  1.0
  O  O18  1  0.962  0.657  0.288  1.0
  O  O19  1  0.032  0.183  0.378  1.0
[/CIF]
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The compound described by Li2TiV5O12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and two equivalent O(5) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent V(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent V(3)O5 trigonal bipyramids and  an edgeedge with one V(1)O6 octahedra. Ti(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), 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(2), and two equivalent O(3) atoms to form distorted VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent V(3)O5 trigonal bipyramids. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(6) atom. In the third V site, V(3) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted VO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Ti(1), one V(1), and one V(2) atom to form a mixture of distorted corner and edge-sharing OLiTiV2 tetrahedra. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded to one Li(1), one Ti(1), one V(1), and one V(3) atom to form a mixture of corner and edge-sharing OLiTiV2 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar 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 3-coordinate geometry to one Ti(1), one V(2), and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiV5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.893
_cell_length_b   6.893
_cell_length_c   5.695
_cell_angle_alpha   71.403
_cell_angle_beta   108.597
_cell_angle_gamma   106.157
_symmetry_Int_Tables_number   1
_cell_volume   238.340
_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  0.308  0.308  0.250  1.0
  Li  Li1  1  0.696  0.696  0.750  1.0
  Ti  Ti2  1  0.922  0.922  0.250  1.0
  V  V3  1  0.076  0.076  0.750  1.0
  V  V4  1  0.175  0.632  0.684  1.0
  V  V5  1  0.364  0.833  0.179  1.0
  V  V6  1  0.632  0.175  0.816  1.0
  V  V7  1  0.833  0.364  0.321  1.0
  O  O8  1  0.984  0.807  0.647  1.0
  O  O9  1  0.037  0.355  0.703  1.0
  O  O10  1  0.183  0.032  0.122  1.0
  O  O11  1  0.393  0.695  0.551  1.0
  O  O12  1  0.355  0.037  0.797  1.0
  O  O13  1  0.290  0.600  0.035  1.0
  O  O14  1  0.695  0.393  0.949  1.0
  O  O15  1  0.657  0.962  0.212  1.0
  O  O16  1  0.600  0.290  0.465  1.0
  O  O17  1  0.807  0.984  0.853  1.0
  O  O18  1  0.962  0.657  0.288  1.0
  O  O19  1  0.032  0.183  0.378  1.0
[/CIF]
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