Materials Data on BaCoS2 by Materials Project

Abstract

BaCoS2 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.48 Å. Co2+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.27–2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Ba2+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing SBa5Co octahedra. The corner-sharing octahedral tilt angles are 13°. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Co2+ atoms.