Materials Data on Ba2YCu3S7 by Materials Project

Abstract

Ba2YCu3S7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.55 Å. Y3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (2.85 Å) and four longer (2.89 Å) Y–S bond lengths. 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 S2- atoms. There are two shorter (2.21 Å) and two longer (2.36 Å) Cu–S bond lengths. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five S2- atoms to form corner-sharing CuS5 trigonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.29–2.49 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms.