Materials Data on SrLa2(CuO3)2 by Materials Project

Abstract

La2SrCu2O6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.62 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.81 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.36 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Cu2+ atom.