Materials Data on LaLuS3 by Materials Project

Abstract

LaLuS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Lu–S bond distances ranging from 2.64–2.67 Å. La3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and three equivalent La3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent La3+ atoms to form distorted corner-sharing SLa2Lu2 trigonal pyramids.