The material structure described by Li2V3O6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(5), two equivalent O(12), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with two equivalent V(6)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the second Li site, Li(2) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(11) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with two equivalent V(6)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the third Li site, Li(3) is bonded to one O(2), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-18°. In the fourth Li site, Li(4) is bonded to one O(1), one O(8), two equivalent O(10), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-17°. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(8) atoms to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second V site, V(2) is bonded to one O(11), one O(5), two equivalent O(4), and two equivalent O(9) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the third V site, V(3) is bonded to one O(12), one O(6), two equivalent O(10), and two equivalent O(3) atoms to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the fourth V site, V(4) is bonded to one O(1), one O(3), two equivalent O(6), and two equivalent O(7) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the fifth V site, V(5) is bonded to one O(10), one O(7), two equivalent O(1), and two equivalent O(12) atoms to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the sixth V site, V(6) is bonded to one O(8), one O(9), two equivalent O(11), and two equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(2), one V(4), and two equivalent V(5) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(3)Li3V3 octahedra, corners with two equivalent O(11)Li2V3 square pyramids, corners with two equivalent O(12)Li2V3 square pyramids, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(11)Li2V3 square pyramid,  an edgeedge with one O(12)Li2V3 square pyramid, edges with two equivalent O(10)Li2V3 square pyramids, edges with two equivalent O(6)LiV3 trigonal pyramids, and edges with two equivalent O(7)LiV3 trigonal pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(1), one V(1), and two equivalent V(6) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(4)Li3V3 octahedra, corners with two equivalent O(11)Li2V3 square pyramids, corners with two equivalent O(12)Li2V3 square pyramids,  a cornercorner with one O(7)LiV3 trigonal pyramid, edges with two equivalent O(2)Li3V3 octahedra, edges with two equivalent O(3)Li3V3 octahedra,  an edgeedge with one O(11)Li2V3 square pyramid,  an edgeedge with one O(12)Li2V3 square pyramid, edges with two equivalent O(9)Li2V3 square pyramids, and edges with two equivalent O(5)LiV3 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), one V(4), and two equivalent V(3) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(1)Li3V3 octahedra, corners with two equivalent O(10)Li2V3 square pyramids, corners with two equivalent O(9)Li2V3 square pyramids,  a cornercorner with one O(5)LiV3 trigonal pyramid, edges with two equivalent O(2)Li3V3 octahedra, edges with two equivalent O(3)Li3V3 octahedra,  an edgeedge with one O(10)Li2V3 square pyramid,  an edgeedge with one O(9)Li2V3 square pyramid, edges with two equivalent O(12)Li2V3 square pyramids, edges with two equivalent O(6)LiV3 trigonal pyramids, and edges with two equivalent O(7)LiV3 trigonal pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(4), one V(1), and two equivalent V(2) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(2)Li3V3 octahedra, corners with two equivalent O(10)Li2V3 square pyramids, corners with two equivalent O(9)Li2V3 square pyramids,  a cornercorner with one O(6)LiV3 trigonal pyramid, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(10)Li2V3 square pyramid,  an edgeedge with one O(9)Li2V3 square pyramid, edges with two equivalent O(11)Li2V3 square pyramids, and edges with two equivalent O(5)LiV3 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the fifth O site, O(5) is bonded to one Li(1), one V(2), and two equivalent V(1) atoms to form OLiV3 trigonal pyramids that share  a cornercorner with one O(3)Li3V3 octahedra,  a cornercorner with one O(11)Li2V3 square pyramid, corners with two equivalent O(12)Li2V3 square pyramids, corners with two equivalent O(9)Li2V3 square pyramids, corners with two equivalent O(5)LiV3 trigonal pyramids, edges with two equivalent O(2)Li3V3 octahedra, and edges with two equivalent O(4)Li3V3 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth O site, O(6) is bonded to one Li(2), one V(3), and two equivalent V(4) atoms to form OLiV3 trigonal pyramids that share  a cornercorner with one O(4)Li3V3 octahedra,  a cornercorner with one O(12)Li2V3 square pyramid, corners with two equivalent O(10)Li2V3 square pyramids, corners with two equivalent O(11)Li2V3 square pyramids, corners with two equivalent O(6)LiV3 trigonal pyramids, corners with two equivalent O(7)LiV3 trigonal pyramids, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and  an edgeedge with one O(7)LiV3 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. In the seventh O site, O(7) is bonded to one Li(3), one V(5), and two equivalent V(4) atoms to form OLiV3 trigonal pyramids that share  a cornercorner with one O(2)Li3V3 octahedra,  a cornercorner with one O(10)Li2V3 square pyramid, corners with two equivalent O(12)Li2V3 square pyramids, corners with two equivalent O(9)Li2V3 square pyramids, corners with two equivalent O(6)LiV3 trigonal pyramids, corners with two equivalent O(7)LiV3 trigonal pyramids, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and  an edgeedge with one O(6)LiV3 trigonal pyramid. The corner-sharing octahedral tilt angles are 7°. In the eighth O site, O(8) is bonded in a see-saw-like geometry to one Li(4), one V(6), and two equivalent V(1) atoms. In the ninth O site, O(9) is bonded to two equivalent Li(3), one V(6), and two equivalent V(2) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(3)Li3V3 octahedra, corners with two equivalent O(4)Li3V3 octahedra, corners with two equivalent O(5)LiV3 trigonal pyramids, corners with two equivalent O(7)LiV3 trigonal pyramids,  an edgeedge with one O(3)Li3V3 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(2)Li3V3 octahedra, edges with two equivalent O(11)Li2V3 square pyramids, and edges with two equivalent O(9)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 3-6°. In the tenth O site, O(10) is bonded to two equivalent Li(4), one V(5), and two equivalent V(3) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(3)Li3V3 octahedra, corners with two equivalent O(4)Li3V3 octahedra,  a cornercorner with one O(7)LiV3 trigonal pyramid, corners with two equivalent O(6)LiV3 trigonal pyramids,  an edgeedge with one O(3)Li3V3 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(10)Li2V3 square pyramids, and edges with two equivalent O(12)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 5-6°. In the eleventh O site, O(11) is bonded to two equivalent Li(2), one V(2), and two equivalent V(6) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(1)Li3V3 octahedra, corners with two equivalent O(2)Li3V3 octahedra,  a cornercorner with one O(5)LiV3 trigonal pyramid, corners with two equivalent O(6)LiV3 trigonal pyramids,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(2)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra, edges with two equivalent O(11)Li2V3 square pyramids, and edges with two equivalent O(9)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 3-7°. In the twelfth O site, O(12) is bonded to two equivalent Li(1), one V(3), and two equivalent V(5) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(1)Li3V3 octahedra, corners with two equivalent O(2)Li3V3 octahedra,  a cornercorner with one O(6)LiV3 trigonal pyramid, corners with two equivalent O(5)LiV3 trigonal pyramids, corners with two equivalent O(7)LiV3 trigonal pyramids,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(2)Li3V3 octahedra, edges with two equivalent O(3)Li3V3 octahedra, edges with two equivalent O(10)Li2V3 square pyramids, and edges with two equivalent O(12)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 5-6°. is represented by the CIF card [CIF]
data_Li2V3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.988
_cell_length_b   6.064
_cell_length_c   6.674
_cell_angle_alpha   76.356
_cell_angle_beta   77.089
_cell_angle_gamma   89.525
_symmetry_Int_Tables_number   1
_cell_volume   114.403
_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  0.993  0.983  0.013  1.0
  Li  Li1  1  0.674  0.349  0.654  1.0
  O  O2  1  0.491  0.267  0.022  1.0
  O  O3  1  0.173  0.065  0.643  1.0
  O  O4  1  0.827  0.955  0.333  1.0
  O  O5  1  0.843  0.381  0.333  1.0
  O  O6  1  0.156  0.587  0.687  1.0
  O  O7  1  0.509  0.745  0.981  1.0
  V  V8  1  0.337  0.168  0.332  1.0
  V  V9  1  0.668  0.819  0.656  1.0
  V  V10  1  0.995  0.513  0.011  1.0
[/CIF]
.
The material structure described by Li2V3O6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(5), two equivalent O(12), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with two equivalent V(6)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the second Li site, Li(2) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(11) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with two equivalent V(6)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the third Li site, Li(3) is bonded to one O(2), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-18°. In the fourth Li site, Li(4) is bonded to one O(1), one O(8), two equivalent O(10), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-17°. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(8) atoms to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second V site, V(2) is bonded to one O(11), one O(5), two equivalent O(4), and two equivalent O(9) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the third V site, V(3) is bonded to one O(12), one O(6), two equivalent O(10), and two equivalent O(3) atoms to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the fourth V site, V(4) is bonded to one O(1), one O(3), two equivalent O(6), and two equivalent O(7) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the fifth V site, V(5) is bonded to one O(10), one O(7), two equivalent O(1), and two equivalent O(12) atoms to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the sixth V site, V(6) is bonded to one O(8), one O(9), two equivalent O(11), and two equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(2), one V(4), and two equivalent V(5) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(3)Li3V3 octahedra, corners with two equivalent O(11)Li2V3 square pyramids, corners with two equivalent O(12)Li2V3 square pyramids, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(11)Li2V3 square pyramid,  an edgeedge with one O(12)Li2V3 square pyramid, edges with two equivalent O(10)Li2V3 square pyramids, edges with two equivalent O(6)LiV3 trigonal pyramids, and edges with two equivalent O(7)LiV3 trigonal pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(1), one V(1), and two equivalent V(6) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(4)Li3V3 octahedra, corners with two equivalent O(11)Li2V3 square pyramids, corners with two equivalent O(12)Li2V3 square pyramids,  a cornercorner with one O(7)LiV3 trigonal pyramid, edges with two equivalent O(2)Li3V3 octahedra, edges with two equivalent O(3)Li3V3 octahedra,  an edgeedge with one O(11)Li2V3 square pyramid,  an edgeedge with one O(12)Li2V3 square pyramid, edges with two equivalent O(9)Li2V3 square pyramids, and edges with two equivalent O(5)LiV3 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), one V(4), and two equivalent V(3) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(1)Li3V3 octahedra, corners with two equivalent O(10)Li2V3 square pyramids, corners with two equivalent O(9)Li2V3 square pyramids,  a cornercorner with one O(5)LiV3 trigonal pyramid, edges with two equivalent O(2)Li3V3 octahedra, edges with two equivalent O(3)Li3V3 octahedra,  an edgeedge with one O(10)Li2V3 square pyramid,  an edgeedge with one O(9)Li2V3 square pyramid, edges with two equivalent O(12)Li2V3 square pyramids, edges with two equivalent O(6)LiV3 trigonal pyramids, and edges with two equivalent O(7)LiV3 trigonal pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(4), one V(1), and two equivalent V(2) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(2)Li3V3 octahedra, corners with two equivalent O(10)Li2V3 square pyramids, corners with two equivalent O(9)Li2V3 square pyramids,  a cornercorner with one O(6)LiV3 trigonal pyramid, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra,  an edgeedge with one O(10)Li2V3 square pyramid,  an edgeedge with one O(9)Li2V3 square pyramid, edges with two equivalent O(11)Li2V3 square pyramids, and edges with two equivalent O(5)LiV3 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the fifth O site, O(5) is bonded to one Li(1), one V(2), and two equivalent V(1) atoms to form OLiV3 trigonal pyramids that share  a cornercorner with one O(3)Li3V3 octahedra,  a cornercorner with one O(11)Li2V3 square pyramid, corners with two equivalent O(12)Li2V3 square pyramids, corners with two equivalent O(9)Li2V3 square pyramids, corners with two equivalent O(5)LiV3 trigonal pyramids, edges with two equivalent O(2)Li3V3 octahedra, and edges with two equivalent O(4)Li3V3 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth O site, O(6) is bonded to one Li(2), one V(3), and two equivalent V(4) atoms to form OLiV3 trigonal pyramids that share  a cornercorner with one O(4)Li3V3 octahedra,  a cornercorner with one O(12)Li2V3 square pyramid, corners with two equivalent O(10)Li2V3 square pyramids, corners with two equivalent O(11)Li2V3 square pyramids, corners with two equivalent O(6)LiV3 trigonal pyramids, corners with two equivalent O(7)LiV3 trigonal pyramids, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and  an edgeedge with one O(7)LiV3 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. In the seventh O site, O(7) is bonded to one Li(3), one V(5), and two equivalent V(4) atoms to form OLiV3 trigonal pyramids that share  a cornercorner with one O(2)Li3V3 octahedra,  a cornercorner with one O(10)Li2V3 square pyramid, corners with two equivalent O(12)Li2V3 square pyramids, corners with two equivalent O(9)Li2V3 square pyramids, corners with two equivalent O(6)LiV3 trigonal pyramids, corners with two equivalent O(7)LiV3 trigonal pyramids, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(3)Li3V3 octahedra, and  an edgeedge with one O(6)LiV3 trigonal pyramid. The corner-sharing octahedral tilt angles are 7°. In the eighth O site, O(8) is bonded in a see-saw-like geometry to one Li(4), one V(6), and two equivalent V(1) atoms. In the ninth O site, O(9) is bonded to two equivalent Li(3), one V(6), and two equivalent V(2) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(3)Li3V3 octahedra, corners with two equivalent O(4)Li3V3 octahedra, corners with two equivalent O(5)LiV3 trigonal pyramids, corners with two equivalent O(7)LiV3 trigonal pyramids,  an edgeedge with one O(3)Li3V3 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(2)Li3V3 octahedra, edges with two equivalent O(11)Li2V3 square pyramids, and edges with two equivalent O(9)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 3-6°. In the tenth O site, O(10) is bonded to two equivalent Li(4), one V(5), and two equivalent V(3) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(3)Li3V3 octahedra, corners with two equivalent O(4)Li3V3 octahedra,  a cornercorner with one O(7)LiV3 trigonal pyramid, corners with two equivalent O(6)LiV3 trigonal pyramids,  an edgeedge with one O(3)Li3V3 octahedra,  an edgeedge with one O(4)Li3V3 octahedra, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(10)Li2V3 square pyramids, and edges with two equivalent O(12)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 5-6°. In the eleventh O site, O(11) is bonded to two equivalent Li(2), one V(2), and two equivalent V(6) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(1)Li3V3 octahedra, corners with two equivalent O(2)Li3V3 octahedra,  a cornercorner with one O(5)LiV3 trigonal pyramid, corners with two equivalent O(6)LiV3 trigonal pyramids,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(2)Li3V3 octahedra, edges with two equivalent O(4)Li3V3 octahedra, edges with two equivalent O(11)Li2V3 square pyramids, and edges with two equivalent O(9)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 3-7°. In the twelfth O site, O(12) is bonded to two equivalent Li(1), one V(3), and two equivalent V(5) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(1)Li3V3 octahedra, corners with two equivalent O(2)Li3V3 octahedra,  a cornercorner with one O(6)LiV3 trigonal pyramid, corners with two equivalent O(5)LiV3 trigonal pyramids, corners with two equivalent O(7)LiV3 trigonal pyramids,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(2)Li3V3 octahedra, edges with two equivalent O(3)Li3V3 octahedra, edges with two equivalent O(10)Li2V3 square pyramids, and edges with two equivalent O(12)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 5-6°. is represented by the CIF card [CIF]
data_Li2V3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.988
_cell_length_b   6.064
_cell_length_c   6.674
_cell_angle_alpha   76.356
_cell_angle_beta   77.089
_cell_angle_gamma   89.525
_symmetry_Int_Tables_number   1
_cell_volume   114.403
_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  0.993  0.983  0.013  1.0
  Li  Li1  1  0.674  0.349  0.654  1.0
  O  O2  1  0.491  0.267  0.022  1.0
  O  O3  1  0.173  0.065  0.643  1.0
  O  O4  1  0.827  0.955  0.333  1.0
  O  O5  1  0.843  0.381  0.333  1.0
  O  O6  1  0.156  0.587  0.687  1.0
  O  O7  1  0.509  0.745  0.981  1.0
  V  V8  1  0.337  0.168  0.332  1.0
  V  V9  1  0.668  0.819  0.656  1.0
  V  V10  1  0.995  0.513  0.011  1.0
[/CIF]
.