Materials Data on LiMnVO4 by Materials Project

Abstract

LiMnVO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.78–2.12 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are two shorter (2.03 Å) and two longer (2.05 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one V5+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLi2MnV trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent V5+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnV2 trigonal pyramids.