Materials Data on Yb2S3 by Materials Project

Abstract

Yb2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to eight S2- atoms to form a mixture of distorted edge, face, and corner-sharing YbS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.78–3.25 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.86–2.97 Å. In the third Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.79–3.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Yb3+ and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded to six Yb3+ atoms to form a mixture of distorted edge, face, and corner-sharing SYb6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Yb3+ and one S2- atom. The S–S bond length is 2.11 Å.