Materials Data on Yb2S3 by Materials Project

Abstract

Yb2S3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.66–3.02 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.69–3.09 Å. In the third Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share a cornercorner with one YbS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with three equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 89°. There are a spread of Yb–S bond distances ranging from 2.69–3.08 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.77–3.03 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. The S–S bond length is 2.11 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Yb3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Yb3+ atoms. In the fifth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Yb3+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom.