Materials Data on LaYbS3 by Materials Project

Abstract

YbLaS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.69 Å) and four longer (2.89 Å) Yb–S bond lengths. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.80–3.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Yb3+ and two equivalent La3+ atoms to form corner-sharing SLa2Yb2 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent La3+ atoms.