The material described by Li3V6O13 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing LiO5 square pyramids. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), and three equivalent O(5) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(1), and two equivalent O(4) atoms. In the third V site, V(3) is bonded to one O(2), one O(6), one O(7), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one V(1), and two equivalent V(2) atoms to form OLi2V3 trigonal bipyramids that share  a cornercorner with one O(4)Li2V3 trigonal bipyramid,  a cornercorner with one O(5)LiV4 trigonal bipyramid, corners with two equivalent O(1)Li2V3 trigonal bipyramids,  an edgeedge with one O(1)Li2V3 trigonal bipyramid, edges with three equivalent O(5)LiV4 trigonal bipyramids, and edges with four equivalent O(4)Li2V3 trigonal bipyramids. In the second O site, O(2) is bonded in a linear geometry to one V(1) and one V(3) atom. In the third O site, O(3) is bonded in a square co-planar geometry to one Li(1) and three equivalent V(3) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(2), one V(1), and two equivalent V(2) atoms to form OLi2V3 trigonal bipyramids that share  a cornercorner with one O(1)Li2V3 trigonal bipyramid,  a cornercorner with one O(5)LiV4 trigonal bipyramid, corners with two equivalent O(4)Li2V3 trigonal bipyramids,  an edgeedge with one O(4)Li2V3 trigonal bipyramid, edges with three equivalent O(5)LiV4 trigonal bipyramids, and edges with four equivalent O(1)Li2V3 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(2), one V(2), and three equivalent V(1) atoms to form distorted OLiV4 trigonal bipyramids that share  a cornercorner with one O(1)Li2V3 trigonal bipyramid,  a cornercorner with one O(4)Li2V3 trigonal bipyramid, corners with two equivalent O(5)LiV4 trigonal bipyramids, edges with two equivalent O(5)LiV4 trigonal bipyramids, edges with three equivalent O(1)Li2V3 trigonal bipyramids, and edges with three equivalent O(4)Li2V3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent V(3) atoms. In the seventh O site, O(7) is bonded in a linear geometry to one V(2) and one V(3) atom. is represented by the CIF card [CIF]
data_Li3V6O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.941
_cell_length_b   6.230
_cell_length_c   10.251
_cell_angle_alpha   100.151
_cell_angle_beta   90.000
_cell_angle_gamma   108.440
_symmetry_Int_Tables_number   1
_cell_volume   234.581
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.068  0.137  0.409  1.0
  Li  Li2  1  0.932  0.863  0.591  1.0
  V  V3  1  0.720  0.439  0.360  1.0
  V  V4  1  0.280  0.561  0.640  1.0
  V  V5  1  0.401  0.802  0.362  1.0
  V  V6  1  0.599  0.198  0.638  1.0
  V  V7  1  0.343  0.686  0.002  1.0
  V  V8  1  0.657  0.314  0.998  1.0
  O  O9  1  0.568  0.135  0.409  1.0
  O  O10  1  0.432  0.865  0.591  1.0
  O  O11  1  0.684  0.369  0.195  1.0
  O  O12  1  0.826  0.653  1.000  1.0
  O  O13  1  0.174  0.347  0.000  1.0
  O  O14  1  0.109  0.218  0.608  1.0
  O  O15  1  0.891  0.782  0.392  1.0
  O  O16  1  0.760  0.520  0.599  1.0
  O  O17  1  0.240  0.480  0.401  1.0
  O  O18  1  0.500  0.000  0.000  1.0
  O  O19  1  0.622  0.243  0.805  1.0
  O  O20  1  0.378  0.757  0.195  1.0
  O  O21  1  0.316  0.631  0.805  1.0
[/CIF]
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The material described by Li3V6O13 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing LiO5 square pyramids. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), and three equivalent O(5) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(1), and two equivalent O(4) atoms. In the third V site, V(3) is bonded to one O(2), one O(6), one O(7), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one V(1), and two equivalent V(2) atoms to form OLi2V3 trigonal bipyramids that share  a cornercorner with one O(4)Li2V3 trigonal bipyramid,  a cornercorner with one O(5)LiV4 trigonal bipyramid, corners with two equivalent O(1)Li2V3 trigonal bipyramids,  an edgeedge with one O(1)Li2V3 trigonal bipyramid, edges with three equivalent O(5)LiV4 trigonal bipyramids, and edges with four equivalent O(4)Li2V3 trigonal bipyramids. In the second O site, O(2) is bonded in a linear geometry to one V(1) and one V(3) atom. In the third O site, O(3) is bonded in a square co-planar geometry to one Li(1) and three equivalent V(3) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(2), one V(1), and two equivalent V(2) atoms to form OLi2V3 trigonal bipyramids that share  a cornercorner with one O(1)Li2V3 trigonal bipyramid,  a cornercorner with one O(5)LiV4 trigonal bipyramid, corners with two equivalent O(4)Li2V3 trigonal bipyramids,  an edgeedge with one O(4)Li2V3 trigonal bipyramid, edges with three equivalent O(5)LiV4 trigonal bipyramids, and edges with four equivalent O(1)Li2V3 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(2), one V(2), and three equivalent V(1) atoms to form distorted OLiV4 trigonal bipyramids that share  a cornercorner with one O(1)Li2V3 trigonal bipyramid,  a cornercorner with one O(4)Li2V3 trigonal bipyramid, corners with two equivalent O(5)LiV4 trigonal bipyramids, edges with two equivalent O(5)LiV4 trigonal bipyramids, edges with three equivalent O(1)Li2V3 trigonal bipyramids, and edges with three equivalent O(4)Li2V3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent V(3) atoms. In the seventh O site, O(7) is bonded in a linear geometry to one V(2) and one V(3) atom. is represented by the CIF card [CIF]
data_Li3V6O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.941
_cell_length_b   6.230
_cell_length_c   10.251
_cell_angle_alpha   100.151
_cell_angle_beta   90.000
_cell_angle_gamma   108.440
_symmetry_Int_Tables_number   1
_cell_volume   234.581
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.068  0.137  0.409  1.0
  Li  Li2  1  0.932  0.863  0.591  1.0
  V  V3  1  0.720  0.439  0.360  1.0
  V  V4  1  0.280  0.561  0.640  1.0
  V  V5  1  0.401  0.802  0.362  1.0
  V  V6  1  0.599  0.198  0.638  1.0
  V  V7  1  0.343  0.686  0.002  1.0
  V  V8  1  0.657  0.314  0.998  1.0
  O  O9  1  0.568  0.135  0.409  1.0
  O  O10  1  0.432  0.865  0.591  1.0
  O  O11  1  0.684  0.369  0.195  1.0
  O  O12  1  0.826  0.653  1.000  1.0
  O  O13  1  0.174  0.347  0.000  1.0
  O  O14  1  0.109  0.218  0.608  1.0
  O  O15  1  0.891  0.782  0.392  1.0
  O  O16  1  0.760  0.520  0.599  1.0
  O  O17  1  0.240  0.480  0.401  1.0
  O  O18  1  0.500  0.000  0.000  1.0
  O  O19  1  0.622  0.243  0.805  1.0
  O  O20  1  0.378  0.757  0.195  1.0
  O  O21  1  0.316  0.631  0.805  1.0
[/CIF]
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