Materials Data on BaCe2MnS5 by Materials Project
BaCe2MnS5 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 eight shorter (3.39 Å) and two longer (3.41 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 2.79–3.04 Å. Mn2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Mn–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Ce3+, and one Mn2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Ce3+ atoms to form corner-sharing SBa2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.