Materials Data on Sc2S3 by Materials Project

Sc2S3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sc–S bond distances ranging from 2.56–2.62 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sc–S bond distances ranging from 2.57–2.61 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.