Materials Data on La6Cu6O17 by Materials Project

Abstract

La6Cu6O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.74 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.72 Å. There are four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.97 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.94 Å) Cu–O bond length. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.98 Å) Cu–O bond length. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.96 Å) Cu–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form corner-sharing OLa3Cu tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and three Cu+2.67+ atoms. In the fifth O2- site, O2- is bonded in a square co-planar geometry to two equivalent La3+ and two Cu+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Cu+2.67+ atoms. In the seventh O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted corner-sharing OLa3Cu tetrahedra.