Materials Data on TbScS3 by Materials Project

Abstract

TbScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–2.92 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Sc–S bond distances ranging from 2.53–2.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Sc3+ atoms. In the third S2- site, S2- is bonded to two equivalent Tb3+ and two equivalent Sc3+ atoms to form distorted corner-sharing STb2Sc2 trigonal pyramids.