Materials Data on BaCe2CoS5 by Materials Project

Abstract

BaCe2CoS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.35 Å) and eight longer (3.36 Å) Ba–S bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.77–2.99 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.23 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Ce3+, and one Co2+ atom to form a mixture of distorted corner, edge, and face-sharing SBa2Ce3Co octahedra. The corner-sharing octahedra tilt angles range from 33–62°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Ce3+ atoms to form SBa2Ce4 octahedra that share corners with twenty-two SBa2Ce4 octahedra and faces with eight equivalent SBa2Ce3Co octahedra. The corner-sharing octahedra tilt angles range from 0–62°.