Materials Data on Li3AsO4 by Materials Project

Abstract

Li3AsO4 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 AsO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with twelve LiO4 tetrahedra. All As–O bond lengths are 1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one As5+ atom to form corner-sharing OLi3As tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one As5+ atom to form corner-sharing OLi3As tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one As5+ atom to form corner-sharing OLi3As tetrahedra.