Materials Data on Li3VO4 by Materials Project
Li3VO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one V5+ atom to form corner-sharing OLi3V tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one V5+ atom to form corner-sharing OLi3V tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one V5+ atom to form corner-sharing OLi3V tetrahedra.