Materials Data on LiLa4AuO8 by Materials Project

Abstract

La4LiAuO8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.05 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.78 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.78 Å) La–O bond lengths. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with twelve equivalent OLiLa4Au octahedra, corners with four equivalent OLa4 tetrahedra, edges with two equivalent OLiLa4Au octahedra, and edges with four equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°. In the second O2- site, O2- is bonded to one Li1+, four La3+, and one Au3+ atom to form distorted OLiLa4Au octahedra that share corners with two equivalent OLiLa4Au octahedra, corners with twelve equivalent OLa4 tetrahedra, edges with two equivalent OLiLa4Au octahedra, edges with two equivalent OLa4 tetrahedra, and faces with four equivalent OLiLa4Au octahedra. The corner-sharing octahedral tilt angles are 0°.