Materials Data on La2CuO4 by Materials Project

Abstract

La2CuO4 crystallizes in the orthorhombic Cmce 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 2.32–2.76 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are four shorter (1.93 Å) and two longer (2.47 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu2+ atom.