Materials Data on LiTiAsO5 by Materials Project

Abstract

LiTiAsO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.72–2.33 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is three shorter (1.71 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ti4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom.