Materials Data on BaCeCuS3 by Materials Project

Abstract

BaCeCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.23 Å. Ce3+ is bonded to seven S2- atoms to form distorted CeS7 pentagonal bipyramids that share corners with two equivalent CeS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with four equivalent CeS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Ce–S bond distances ranging from 2.86–3.17 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one CeS7 pentagonal bipyramid, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent CeS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.30–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ce3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Ce3+, and one Cu1+ atom. In the third S2- site, S2- is bonded to three equivalent Ba2+, two equivalent Ce3+, and one Cu1+ atom to form distorted edge-sharing SBa3Ce2Cu octahedra.