Materials Data on HoScS3 by Materials Project

Abstract

HoScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–2.90 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Sc–S bond distances ranging from 2.52–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Sc3+ atoms. In the third S2- site, S2- is bonded to two equivalent Ho3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SHo2Sc2 trigonal pyramids.