Li3V(H6O5)2 crystallizes in the trigonal R3 space group. Li(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form corner-sharing LiO4 tetrahedra. V(1) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(1) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) and one O(3) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(2) and one O(4) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(1) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one V(1), one H(1), one H(2), and one H(4) atom to form distorted OVH3 tetrahedra that share  a cornercorner with one O(4)Li2H2 tetrahedra,  a cornercorner with one O(2)VH3 tetrahedra, corners with two equivalent O(3)Li2H2 tetrahedra, and corners with two equivalent O(1)VH3 tetrahedra. In the second O site, O(2) is bonded to one V(1) and three equivalent H(3) atoms to form distorted OVH3 tetrahedra that share corners with three equivalent O(4)Li2H2 tetrahedra and corners with three equivalent O(1)VH3 tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one H(1), and one H(2) atom to form distorted OLi2H2 tetrahedra that share corners with two equivalent O(3)Li2H2 tetrahedra, corners with two equivalent O(1)VH3 tetrahedra, and corners with four equivalent O(4)Li2H2 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Li(1), one H(3), and one H(4) atom to form distorted OLi2H2 tetrahedra that share  a cornercorner with one O(1)VH3 tetrahedra,  a cornercorner with one O(2)VH3 tetrahedra, corners with two equivalent O(4)Li2H2 tetrahedra, and corners with four equivalent O(3)Li2H2 tetrahedra.
Li3V(H6O5)2 crystallizes in the trigonal R3 space group. Li(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form corner-sharing LiO4 tetrahedra. There is one shorter (2.01 Å) and one longer (2.02 Å) Li(1)-O(3) bond length. There is one shorter (2.02 Å) and one longer (2.04 Å) Li(1)-O(4) bond length. V(1) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(1) atoms. The V(1)-O(2) bond length is 1.75 Å. All V(1)-O(1) bond lengths are 1.75 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(3) atom. The H(1)-O(1) bond length is 1.63 Å. The H(1)-O(3) bond length is 1.01 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) and one O(3) atom. The H(2)-O(1) bond length is 1.72 Å. The H(2)-O(3) bond length is 1.00 Å. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(2) and one O(4) atom. The H(3)-O(2) bond length is 1.68 Å. The H(3)-O(4) bond length is 1.01 Å. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(1) and one O(4) atom. The H(4)-O(1) bond length is 1.64 Å. The H(4)-O(4) bond length is 1.01 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one V(1), one H(1), one H(2), and one H(4) atom to form distorted OVH3 tetrahedra that share  a cornercorner with one O(4)Li2H2 tetrahedra,  a cornercorner with one O(2)VH3 tetrahedra, corners with two equivalent O(3)Li2H2 tetrahedra, and corners with two equivalent O(1)VH3 tetrahedra. In the second O site, O(2) is bonded to one V(1) and three equivalent H(3) atoms to form distorted OVH3 tetrahedra that share corners with three equivalent O(4)Li2H2 tetrahedra and corners with three equivalent O(1)VH3 tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1), one H(1), and one H(2) atom to form distorted OLi2H2 tetrahedra that share corners with two equivalent O(3)Li2H2 tetrahedra, corners with two equivalent O(1)VH3 tetrahedra, and corners with four equivalent O(4)Li2H2 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Li(1), one H(3), and one H(4) atom to form distorted OLi2H2 tetrahedra that share  a cornercorner with one O(1)VH3 tetrahedra,  a cornercorner with one O(2)VH3 tetrahedra, corners with two equivalent O(4)Li2H2 tetrahedra, and corners with four equivalent O(3)Li2H2 tetrahedra.