Materials Data on BaSr3Cu8(BO3)8 by Materials Project

Abstract

BaSr3Cu8(BO3)8 crystallizes in the orthorhombic P222 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (2.80 Å) Ba–O bond lengths. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.72 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.72 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.73 Å) Sr–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.99 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 one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, one Cu2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, one Cu2+, and one B3+ atom.