Materials Data on La2Cu2O5 by Materials Project

Abstract

La2Cu2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.92 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.82 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.72 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.08 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.70 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.88–2.46 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and four Cu2+ atoms. In the second O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and face-sharing OLa4Cu2 octahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three Cu2+ atoms.