The crystal structure described by LiV5(BO5)2 crystallizes in the orthorhombic Pbam space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with four equivalent V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second V site, V(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-61°. In the third V site, V(3) 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(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-61°. 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 to one V(1), one V(2), and two equivalent V(3) atoms to form distorted OV4 tetrahedra that share corners with three equivalent O(2)Li2V3 square pyramids, corners with three equivalent O(1)V4 tetrahedra, and  an edgeedge with one O(2)Li2V3 square pyramid. In the second O site, O(2) is bonded to two equivalent Li(1), one V(2), and two equivalent V(3) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(2)Li2V3 square pyramids, corners with three equivalent O(1)V4 tetrahedra, edges with three equivalent O(2)Li2V3 square pyramids, and  an edgeedge with one O(1)V4 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one V(3), two equivalent V(1), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one V(3), two equivalent V(2), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV5(BO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.058
_cell_length_b   9.519
_cell_length_c   12.533
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   364.822
_cell_formula_units_Z   2
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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  V  V3  1  0.000  0.006  0.286  1.0
  V  V4  1  0.500  0.248  0.112  1.0
  V  V5  1  0.500  0.252  0.612  1.0
  V  V6  1  0.000  0.494  0.786  1.0
  V  V7  1  0.000  0.500  0.500  1.0
  V  V8  1  0.000  0.506  0.214  1.0
  V  V9  1  0.500  0.748  0.388  1.0
  V  V10  1  0.500  0.752  0.888  1.0
  V  V11  1  0.000  0.994  0.714  1.0
  B  B12  1  0.500  0.224  0.859  1.0
  B  B13  1  0.500  0.276  0.359  1.0
  B  B14  1  0.500  0.724  0.641  1.0
  B  B15  1  0.500  0.776  0.141  1.0
  O  O16  1  0.000  0.112  0.145  1.0
  O  O17  1  0.000  0.118  0.581  1.0
  O  O18  1  0.500  0.131  0.354  1.0
  O  O19  1  0.500  0.153  0.956  1.0
  O  O20  1  0.500  0.145  0.764  1.0
  O  O21  1  0.500  0.355  0.264  1.0
  O  O22  1  0.500  0.347  0.456  1.0
  O  O23  1  0.500  0.369  0.854  1.0
  O  O24  1  0.000  0.382  0.081  1.0
  O  O25  1  0.000  0.388  0.645  1.0
  O  O26  1  0.000  0.612  0.355  1.0
  O  O27  1  0.000  0.618  0.919  1.0
  O  O28  1  0.500  0.631  0.146  1.0
  O  O29  1  0.500  0.653  0.544  1.0
  O  O30  1  0.500  0.645  0.736  1.0
  O  O31  1  0.500  0.855  0.236  1.0
  O  O32  1  0.500  0.847  0.044  1.0
  O  O33  1  0.500  0.869  0.646  1.0
  O  O34  1  0.000  0.882  0.419  1.0
  O  O35  1  0.000  0.888  0.855  1.0
[/CIF]
.
The crystal structure described by LiV5(BO5)2 crystallizes in the orthorhombic Pbam space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with four equivalent V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second V site, V(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-61°. In the third V site, V(3) 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(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-61°. 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 to one V(1), one V(2), and two equivalent V(3) atoms to form distorted OV4 tetrahedra that share corners with three equivalent O(2)Li2V3 square pyramids, corners with three equivalent O(1)V4 tetrahedra, and  an edgeedge with one O(2)Li2V3 square pyramid. In the second O site, O(2) is bonded to two equivalent Li(1), one V(2), and two equivalent V(3) atoms to form OLi2V3 square pyramids that share corners with two equivalent O(2)Li2V3 square pyramids, corners with three equivalent O(1)V4 tetrahedra, edges with three equivalent O(2)Li2V3 square pyramids, and  an edgeedge with one O(1)V4 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one V(3), two equivalent V(1), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one V(3), two equivalent V(2), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV5(BO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.058
_cell_length_b   9.519
_cell_length_c   12.533
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   364.822
_cell_formula_units_Z   2
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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  V  V3  1  0.000  0.006  0.286  1.0
  V  V4  1  0.500  0.248  0.112  1.0
  V  V5  1  0.500  0.252  0.612  1.0
  V  V6  1  0.000  0.494  0.786  1.0
  V  V7  1  0.000  0.500  0.500  1.0
  V  V8  1  0.000  0.506  0.214  1.0
  V  V9  1  0.500  0.748  0.388  1.0
  V  V10  1  0.500  0.752  0.888  1.0
  V  V11  1  0.000  0.994  0.714  1.0
  B  B12  1  0.500  0.224  0.859  1.0
  B  B13  1  0.500  0.276  0.359  1.0
  B  B14  1  0.500  0.724  0.641  1.0
  B  B15  1  0.500  0.776  0.141  1.0
  O  O16  1  0.000  0.112  0.145  1.0
  O  O17  1  0.000  0.118  0.581  1.0
  O  O18  1  0.500  0.131  0.354  1.0
  O  O19  1  0.500  0.153  0.956  1.0
  O  O20  1  0.500  0.145  0.764  1.0
  O  O21  1  0.500  0.355  0.264  1.0
  O  O22  1  0.500  0.347  0.456  1.0
  O  O23  1  0.500  0.369  0.854  1.0
  O  O24  1  0.000  0.382  0.081  1.0
  O  O25  1  0.000  0.388  0.645  1.0
  O  O26  1  0.000  0.612  0.355  1.0
  O  O27  1  0.000  0.618  0.919  1.0
  O  O28  1  0.500  0.631  0.146  1.0
  O  O29  1  0.500  0.653  0.544  1.0
  O  O30  1  0.500  0.645  0.736  1.0
  O  O31  1  0.500  0.855  0.236  1.0
  O  O32  1  0.500  0.847  0.044  1.0
  O  O33  1  0.500  0.869  0.646  1.0
  O  O34  1  0.000  0.882  0.419  1.0
  O  O35  1  0.000  0.888  0.855  1.0
[/CIF]
.