Materials Data on Ba5Sr2Nd8(CuO5)5 by Materials Project

Abstract

Ba5Sr2Nd8(CuO5)5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.93–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–2.99 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.92–3.02 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.68 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.63 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.66 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.60 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.61 Å. There are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.92 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Cu–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, one Sr2+, and three Nd3+ atoms to form distorted corner-sharing OBa2SrNd3 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. In the second O2- site, O2- is bonded to two equivalent Ba2+, one Sr2+, and three Nd3+ atoms to form corner-sharing OBa2SrNd3 octahedra. The corner-sharing octahedra tilt angles range from 3–35°. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, two Nd3+, and one Cu+2.40+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Nd3+, and one Cu+2.40+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Nd3+, and one Cu+2.40+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, two Nd3+, and one Cu+2.40+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, two Nd3+, and one Cu+2.40+ atom.