Materials Data on BaLaCuBO5 by Materials Project

Abstract

BaLaCuBO5 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.30 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.55 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.55 Å) La–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.51 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.51 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+, one Cu2+, and one B3+ atom.