Materials Data on La2Cu2O5 by Materials Project

Abstract

La2Cu2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.85 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cu–O bond distances ranging from 1.93–2.24 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Cu–O bond distances ranging from 1.92–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Cu2+ atoms to form corner-sharing OLa2Cu2 tetrahedra.