Materials Data on LiMnVO4 by Materials Project

LiMnVO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent VO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 2.20–2.27 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four equivalent VO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Mn–O bond distances ranging from 2.15–2.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V5+, and one Mn2+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one V5+, and one Mn2+ atom to form distorted corner-sharing OLi2MnV trigonal pyramids.