The crystal structure described by Li4Ti5VO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing TiO6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form TiO6 octahedra that share edges with three equivalent Ti(2)O6 octahedra and edges with three equivalent V(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing TiO6 octahedra. V(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form VO6 octahedra that share edges with six equivalent Ti(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Ti(2), and one V(1) atom to form OLi2Ti2V trigonal bipyramids that share corners with two equivalent O(2)Li2Ti3 trigonal bipyramids, corners with three equivalent O(1)Li2Ti2V trigonal bipyramids,  an edgeedge with one O(2)Li2Ti3 trigonal bipyramid, and edges with four equivalent O(1)Li2Ti2V trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(3), and two equivalent Ti(1) atoms to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent O(1)Li2Ti2V trigonal bipyramids, corners with three equivalent O(2)Li2Ti3 trigonal bipyramids,  an edgeedge with one O(1)Li2Ti2V trigonal bipyramid, and edges with four equivalent O(2)Li2Ti3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Ti(2) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Ti5VO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.126
_cell_length_b   5.126
_cell_length_c   10.193
_cell_angle_alpha   89.896
_cell_angle_beta   89.896
_cell_angle_gamma   120.587
_symmetry_Int_Tables_number   1
_cell_volume   230.545
_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  0.339  0.852  0.751  1.0
  Li  Li1  1  0.148  0.661  0.249  1.0
  Li  Li2  1  0.852  0.339  0.751  1.0
  Li  Li3  1  0.661  0.148  0.249  1.0
  Ti  Ti4  1  0.161  0.839  0.500  1.0
  Ti  Ti5  1  0.661  0.339  0.000  1.0
  Ti  Ti6  1  0.339  0.661  0.000  1.0
  Ti  Ti7  1  0.839  0.161  0.500  1.0
  Ti  Ti8  1  0.500  0.500  0.500  1.0
  V  V9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.351  0.993  0.109  1.0
  O  O11  1  0.007  0.649  0.891  1.0
  O  O12  1  0.492  0.842  0.391  1.0
  O  O13  1  0.842  0.492  0.391  1.0
  O  O14  1  0.158  0.508  0.609  1.0
  O  O15  1  0.840  0.840  0.604  1.0
  O  O16  1  0.508  0.158  0.609  1.0
  O  O17  1  0.993  0.351  0.109  1.0
  O  O18  1  0.653  0.653  0.103  1.0
  O  O19  1  0.649  0.007  0.891  1.0
  O  O20  1  0.347  0.347  0.897  1.0
  O  O21  1  0.160  0.160  0.396  1.0
[/CIF]
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The crystal structure described by Li4Ti5VO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing TiO6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form TiO6 octahedra that share edges with three equivalent Ti(2)O6 octahedra and edges with three equivalent V(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing TiO6 octahedra. V(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form VO6 octahedra that share edges with six equivalent Ti(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Ti(2), and one V(1) atom to form OLi2Ti2V trigonal bipyramids that share corners with two equivalent O(2)Li2Ti3 trigonal bipyramids, corners with three equivalent O(1)Li2Ti2V trigonal bipyramids,  an edgeedge with one O(2)Li2Ti3 trigonal bipyramid, and edges with four equivalent O(1)Li2Ti2V trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(3), and two equivalent Ti(1) atoms to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent O(1)Li2Ti2V trigonal bipyramids, corners with three equivalent O(2)Li2Ti3 trigonal bipyramids,  an edgeedge with one O(1)Li2Ti2V trigonal bipyramid, and edges with four equivalent O(2)Li2Ti3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Ti(2) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Ti5VO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.126
_cell_length_b   5.126
_cell_length_c   10.193
_cell_angle_alpha   89.896
_cell_angle_beta   89.896
_cell_angle_gamma   120.587
_symmetry_Int_Tables_number   1
_cell_volume   230.545
_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  0.339  0.852  0.751  1.0
  Li  Li1  1  0.148  0.661  0.249  1.0
  Li  Li2  1  0.852  0.339  0.751  1.0
  Li  Li3  1  0.661  0.148  0.249  1.0
  Ti  Ti4  1  0.161  0.839  0.500  1.0
  Ti  Ti5  1  0.661  0.339  0.000  1.0
  Ti  Ti6  1  0.339  0.661  0.000  1.0
  Ti  Ti7  1  0.839  0.161  0.500  1.0
  Ti  Ti8  1  0.500  0.500  0.500  1.0
  V  V9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.351  0.993  0.109  1.0
  O  O11  1  0.007  0.649  0.891  1.0
  O  O12  1  0.492  0.842  0.391  1.0
  O  O13  1  0.842  0.492  0.391  1.0
  O  O14  1  0.158  0.508  0.609  1.0
  O  O15  1  0.840  0.840  0.604  1.0
  O  O16  1  0.508  0.158  0.609  1.0
  O  O17  1  0.993  0.351  0.109  1.0
  O  O18  1  0.653  0.653  0.103  1.0
  O  O19  1  0.649  0.007  0.891  1.0
  O  O20  1  0.347  0.347  0.897  1.0
  O  O21  1  0.160  0.160  0.396  1.0
[/CIF]
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