Materials Data on SrLaAlCuO5 by Materials Project

Abstract

LaSrCuAlO5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.01 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.84 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one AlO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.48 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with two equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, one La3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, three equivalent La3+, one Cu2+, and one Al3+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°.