The material described by Li3VBO5 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, corners with three equivalent B(1)O4 tetrahedra, and corners with four equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(2), one O(5), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one B(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent V(1)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. V(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form VO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, and corners with four equivalent Li(2)O4 tetrahedra. B(1) is bonded to one O(4), one O(5), and two equivalent O(1) atoms to form BO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent B(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and corners with four equivalent Li(3)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), and two equivalent B(1) atoms to form distorted OLi2B2 trigonal pyramids that share corners with two equivalent O(2)Li3V tetrahedra, corners with four equivalent O(4)Li2VB tetrahedra,  a cornercorner with one O(3)Li3V trigonal pyramid, and corners with two equivalent O(1)Li2B2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), and one V(1) atom to form distorted OLi3V tetrahedra that share corners with three equivalent O(4)Li2VB tetrahedra, corners with two equivalent O(1)Li2B2 trigonal pyramids, and corners with four equivalent O(3)Li3V trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and one V(1) atom to form distorted OLi3V trigonal pyramids that share  a cornercorner with one O(4)Li2VB tetrahedra, corners with four equivalent O(2)Li3V tetrahedra,  a cornercorner with one O(1)Li2B2 trigonal pyramid, and corners with two equivalent O(3)Li3V trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Li(3), one V(1), and one B(1) atom to form distorted OLi2VB tetrahedra that share corners with two equivalent O(4)Li2VB tetrahedra, corners with three equivalent O(2)Li3V tetrahedra,  a cornercorner with one O(3)Li3V trigonal pyramid, and corners with four equivalent O(1)Li2B2 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3VBO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.749
_cell_length_b   4.909
_cell_length_c   16.256
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   378.999
_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  0.011  0.703  0.614  1.0
  Li  Li1  1  0.011  0.203  0.886  1.0
  Li  Li2  1  0.509  0.323  0.007  1.0
  Li  Li3  1  0.509  0.823  0.493  1.0
  Li  Li4  1  0.498  0.350  0.791  1.0
  Li  Li5  1  0.498  0.850  0.709  1.0
  Li  Li6  1  0.511  0.297  0.386  1.0
  Li  Li7  1  0.511  0.797  0.114  1.0
  Li  Li8  1  0.009  0.677  0.993  1.0
  Li  Li9  1  0.009  0.177  0.507  1.0
  Li  Li10  1  0.998  0.150  0.291  1.0
  Li  Li11  1  0.998  0.650  0.209  1.0
  V  V12  1  0.015  0.164  0.102  1.0
  V  V13  1  0.015  0.664  0.398  1.0
  V  V14  1  0.515  0.336  0.602  1.0
  V  V15  1  0.515  0.836  0.898  1.0
  B  B16  1  0.995  0.190  0.708  1.0
  B  B17  1  0.995  0.690  0.792  1.0
  B  B18  1  0.495  0.310  0.208  1.0
  B  B19  1  0.495  0.810  0.292  1.0
  O  O20  1  0.090  0.393  0.774  1.0
  O  O21  1  0.090  0.893  0.726  1.0
  O  O22  1  0.080  0.316  0.393  1.0
  O  O23  1  0.080  0.816  0.107  1.0
  O  O24  1  0.087  0.298  0.004  1.0
  O  O25  1  0.087  0.798  0.496  1.0
  O  O26  1  0.187  0.309  0.198  1.0
  O  O27  1  0.187  0.809  0.302  1.0
  O  O28  1  0.123  0.277  0.627  1.0
  O  O29  1  0.123  0.777  0.873  1.0
  O  O30  1  0.590  0.607  0.226  1.0
  O  O31  1  0.590  0.107  0.274  1.0
  O  O32  1  0.580  0.684  0.607  1.0
  O  O33  1  0.580  0.184  0.893  1.0
  O  O34  1  0.587  0.202  0.504  1.0
  O  O35  1  0.587  0.702  0.996  1.0
  O  O36  1  0.687  0.191  0.698  1.0
  O  O37  1  0.687  0.691  0.802  1.0
  O  O38  1  0.623  0.223  0.127  1.0
  O  O39  1  0.623  0.723  0.373  1.0
[/CIF]
.
The material described by Li3VBO5 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, corners with three equivalent B(1)O4 tetrahedra, and corners with four equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(2), one O(5), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one B(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent V(1)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. V(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form VO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, and corners with four equivalent Li(2)O4 tetrahedra. B(1) is bonded to one O(4), one O(5), and two equivalent O(1) atoms to form BO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent B(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and corners with four equivalent Li(3)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), and two equivalent B(1) atoms to form distorted OLi2B2 trigonal pyramids that share corners with two equivalent O(2)Li3V tetrahedra, corners with four equivalent O(4)Li2VB tetrahedra,  a cornercorner with one O(3)Li3V trigonal pyramid, and corners with two equivalent O(1)Li2B2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), and one V(1) atom to form distorted OLi3V tetrahedra that share corners with three equivalent O(4)Li2VB tetrahedra, corners with two equivalent O(1)Li2B2 trigonal pyramids, and corners with four equivalent O(3)Li3V trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and one V(1) atom to form distorted OLi3V trigonal pyramids that share  a cornercorner with one O(4)Li2VB tetrahedra, corners with four equivalent O(2)Li3V tetrahedra,  a cornercorner with one O(1)Li2B2 trigonal pyramid, and corners with two equivalent O(3)Li3V trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Li(3), one V(1), and one B(1) atom to form distorted OLi2VB tetrahedra that share corners with two equivalent O(4)Li2VB tetrahedra, corners with three equivalent O(2)Li3V tetrahedra,  a cornercorner with one O(3)Li3V trigonal pyramid, and corners with four equivalent O(1)Li2B2 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3VBO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.749
_cell_length_b   4.909
_cell_length_c   16.256
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   378.999
_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  0.011  0.703  0.614  1.0
  Li  Li1  1  0.011  0.203  0.886  1.0
  Li  Li2  1  0.509  0.323  0.007  1.0
  Li  Li3  1  0.509  0.823  0.493  1.0
  Li  Li4  1  0.498  0.350  0.791  1.0
  Li  Li5  1  0.498  0.850  0.709  1.0
  Li  Li6  1  0.511  0.297  0.386  1.0
  Li  Li7  1  0.511  0.797  0.114  1.0
  Li  Li8  1  0.009  0.677  0.993  1.0
  Li  Li9  1  0.009  0.177  0.507  1.0
  Li  Li10  1  0.998  0.150  0.291  1.0
  Li  Li11  1  0.998  0.650  0.209  1.0
  V  V12  1  0.015  0.164  0.102  1.0
  V  V13  1  0.015  0.664  0.398  1.0
  V  V14  1  0.515  0.336  0.602  1.0
  V  V15  1  0.515  0.836  0.898  1.0
  B  B16  1  0.995  0.190  0.708  1.0
  B  B17  1  0.995  0.690  0.792  1.0
  B  B18  1  0.495  0.310  0.208  1.0
  B  B19  1  0.495  0.810  0.292  1.0
  O  O20  1  0.090  0.393  0.774  1.0
  O  O21  1  0.090  0.893  0.726  1.0
  O  O22  1  0.080  0.316  0.393  1.0
  O  O23  1  0.080  0.816  0.107  1.0
  O  O24  1  0.087  0.298  0.004  1.0
  O  O25  1  0.087  0.798  0.496  1.0
  O  O26  1  0.187  0.309  0.198  1.0
  O  O27  1  0.187  0.809  0.302  1.0
  O  O28  1  0.123  0.277  0.627  1.0
  O  O29  1  0.123  0.777  0.873  1.0
  O  O30  1  0.590  0.607  0.226  1.0
  O  O31  1  0.590  0.107  0.274  1.0
  O  O32  1  0.580  0.684  0.607  1.0
  O  O33  1  0.580  0.184  0.893  1.0
  O  O34  1  0.587  0.202  0.504  1.0
  O  O35  1  0.587  0.702  0.996  1.0
  O  O36  1  0.687  0.191  0.698  1.0
  O  O37  1  0.687  0.691  0.802  1.0
  O  O38  1  0.623  0.223  0.127  1.0
  O  O39  1  0.623  0.723  0.373  1.0
[/CIF]
.