Materials Data on CeBS3 by Materials Project
CeBS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.24 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.81–1.83 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one B3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one B3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one B3+ atom.
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