Materials Data on Ba2Li(CuO2)3 by Materials Project

Abstract

LiBa2(CuO2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.27 Å) and two longer (2.41 Å) Li–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.74 Å) and four longer (2.77 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.87 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, three Ba2+, and two Cu+2.33+ atoms. In the second O2- site, O2- is bonded to one Li1+, three Ba2+, and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa3LiCu2 octahedra. The corner-sharing octahedra tilt angles range from 35–70°.