Materials Data on SrLaNd(CuO3)2 by Materials Project

Abstract

LaNdSrCu2O6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.82 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.52 Å) Nd–O bond lengths. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.81 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.33 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.21 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one La3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSrLa4Cu octahedra. The corner-sharing octahedral tilt angles are 14°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Nd3+, two equivalent La3+, and two equivalent Cu2+ atoms.