DOE OSTI2020
La2AuO4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.84 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.83 Å) La–O bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.12 Å. In the second Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.09 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 OLa4Au2 octahedra, corners with four equivalent OLa4 tetrahedra, edges with two equivalent OLa4Au2 octahedra, and edges with four equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–71°. In the second O2- site, O2- is bonded to four La3+ and two Au2+ atoms to form distorted OLa4Au2 octahedra that share corners with two equivalent OLa4Au2 octahedra, corners with twelve equivalent OLa4 tetrahedra, edges with two equivalent OLa4Au2 octahedra, edges with two equivalent OLa4 tetrahedra, and faces with four equivalent OLa4Au2 octahedra. The corner-sharing octahedral tilt angles are 0°.