Materials Data on BaCuO2 by Materials Project

Abstract

BaCuO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form corner-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.24 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form corner-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the third O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cu2+ atoms.