Materials Data on BaLa4Cu5O12 by Materials Project

Abstract

La4BaCu5O12 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.96–3.13 Å. There are two inequivalent La3+ sites. In the first 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 2.44–2.98 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 2.43–2.99 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and faces with two equivalent BaO12 cuboctahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.35 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.92 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and faces with two equivalent BaO12 cuboctahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.35 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two equivalent Cu2+ atoms.