Materials Data on LiAsO3 by Materials Project

LiAsO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.01 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.47 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of As–O bond distances ranging from 1.67–1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one As5+ atom.