Materials Data on La5Cu5O13 by Materials Project

Abstract

La5Cu5O13 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–3.05 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.99 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with two equivalent LaO12 cuboctahedra and faces with eight CuO5 square pyramids. There are a spread of La–O bond distances ranging from 2.75–2.83 Å. There are three inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.94–2.11 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four CuO5 square pyramids, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cu–O bond distances ranging from 1.91–2.23 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four CuO5 square pyramids, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cu–O bond distances ranging from 1.90–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent Cu+2.20+ atoms to form distorted corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Cu+2.20+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent Cu+2.20+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent Cu+2.20+ atoms.