Materials Data on CeScS3 by Materials Project
CeScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.81–3.35 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Sc–S bond distances ranging from 2.55–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ce3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ce3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SCe2Sc2 trigonal pyramids.