The structure described by LiV2BO5 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with four equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the second V site, V(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-58°. B(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent V(2) atoms. In the second O site, O(2) is bonded to two equivalent Li(2), one V(1), and two equivalent V(2) atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent V(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one V(2), two equivalent V(1), and one B(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(2), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2BO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.059
_cell_length_b   9.315
_cell_length_c   12.402
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   353.328
_cell_formula_units_Z   4
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  0.500  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  V  V4  1  0.000  0.002  0.284  1.0
  V  V5  1  0.500  0.240  0.109  1.0
  V  V6  1  0.500  0.260  0.609  1.0
  V  V7  1  0.000  0.498  0.784  1.0
  V  V8  1  0.000  0.502  0.216  1.0
  V  V9  1  0.500  0.740  0.391  1.0
  V  V10  1  0.500  0.760  0.891  1.0
  V  V11  1  0.000  0.998  0.716  1.0
  B  B12  1  0.500  0.224  0.862  1.0
  B  B13  1  0.500  0.276  0.362  1.0
  B  B14  1  0.500  0.724  0.638  1.0
  B  B15  1  0.500  0.776  0.138  1.0
  O  O16  1  0.000  0.111  0.151  1.0
  O  O17  1  0.000  0.119  0.581  1.0
  O  O18  1  0.500  0.125  0.352  1.0
  O  O19  1  0.500  0.145  0.763  1.0
  O  O20  1  0.500  0.154  0.956  1.0
  O  O21  1  0.500  0.346  0.456  1.0
  O  O22  1  0.500  0.355  0.263  1.0
  O  O23  1  0.500  0.375  0.852  1.0
  O  O24  1  0.000  0.381  0.081  1.0
  O  O25  1  0.000  0.389  0.651  1.0
  O  O26  1  0.000  0.611  0.349  1.0
  O  O27  1  0.000  0.619  0.919  1.0
  O  O28  1  0.500  0.625  0.148  1.0
  O  O29  1  0.500  0.645  0.737  1.0
  O  O30  1  0.500  0.654  0.544  1.0
  O  O31  1  0.500  0.846  0.044  1.0
  O  O32  1  0.500  0.855  0.237  1.0
  O  O33  1  0.500  0.875  0.648  1.0
  O  O34  1  0.000  0.881  0.419  1.0
  O  O35  1  0.000  0.889  0.849  1.0
[/CIF]
.
The structure described by LiV2BO5 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with four equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the second V site, V(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-58°. B(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent V(2) atoms. In the second O site, O(2) is bonded to two equivalent Li(2), one V(1), and two equivalent V(2) atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent V(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one V(2), two equivalent V(1), and one B(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(2), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2BO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.059
_cell_length_b   9.315
_cell_length_c   12.402
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   353.328
_cell_formula_units_Z   4
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  0.500  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  V  V4  1  0.000  0.002  0.284  1.0
  V  V5  1  0.500  0.240  0.109  1.0
  V  V6  1  0.500  0.260  0.609  1.0
  V  V7  1  0.000  0.498  0.784  1.0
  V  V8  1  0.000  0.502  0.216  1.0
  V  V9  1  0.500  0.740  0.391  1.0
  V  V10  1  0.500  0.760  0.891  1.0
  V  V11  1  0.000  0.998  0.716  1.0
  B  B12  1  0.500  0.224  0.862  1.0
  B  B13  1  0.500  0.276  0.362  1.0
  B  B14  1  0.500  0.724  0.638  1.0
  B  B15  1  0.500  0.776  0.138  1.0
  O  O16  1  0.000  0.111  0.151  1.0
  O  O17  1  0.000  0.119  0.581  1.0
  O  O18  1  0.500  0.125  0.352  1.0
  O  O19  1  0.500  0.145  0.763  1.0
  O  O20  1  0.500  0.154  0.956  1.0
  O  O21  1  0.500  0.346  0.456  1.0
  O  O22  1  0.500  0.355  0.263  1.0
  O  O23  1  0.500  0.375  0.852  1.0
  O  O24  1  0.000  0.381  0.081  1.0
  O  O25  1  0.000  0.389  0.651  1.0
  O  O26  1  0.000  0.611  0.349  1.0
  O  O27  1  0.000  0.619  0.919  1.0
  O  O28  1  0.500  0.625  0.148  1.0
  O  O29  1  0.500  0.645  0.737  1.0
  O  O30  1  0.500  0.654  0.544  1.0
  O  O31  1  0.500  0.846  0.044  1.0
  O  O32  1  0.500  0.855  0.237  1.0
  O  O33  1  0.500  0.875  0.648  1.0
  O  O34  1  0.000  0.881  0.419  1.0
  O  O35  1  0.000  0.889  0.849  1.0
[/CIF]
.