Materials Data on Sc2S3 by Materials Project

Abstract

Sc2S3 is Corundum-like structured and crystallizes in the orthorhombic Pna2_1 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 distorted edge and corner-sharing ScS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Sc–S bond distances ranging from 2.60–2.78 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 47–51°. There are a spread of Sc–S bond distances ranging from 2.49–2.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSc4 trigonal pyramids. In the second S2- site, S2- is bonded to four Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSc4 trigonal pyramids. In the third S2- site, S2- is bonded to four Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSc4 trigonal pyramids.