Materials Data on LaYbS3 by Materials Project

Abstract

YbLaS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. There are a spread of Yb–S bond distances ranging from 2.70–2.85 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.42 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent La3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent Yb3+ and two equivalent La3+ atoms.