Materials Data on LaScS3 by Materials Project

Abstract

LaScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.38 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Sc–S bond distances ranging from 2.55–2.62 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Sc3+ atoms. In the third S2- site, S2- is bonded to two equivalent La3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SLa2Sc2 trigonal pyramids.