Materials Data on Yb4S7 by Materials Project

Abstract

Yb4S7 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Yb+2.50+ is bonded in a 8-coordinate geometry to eight S+1.43- atoms. There are a spread of Yb–S bond distances ranging from 2.76–2.95 Å. There are three inequivalent S+1.43- sites. In the first S+1.43- site, S+1.43- is bonded to five equivalent Yb+2.50+ atoms to form a mixture of distorted corner and edge-sharing SYb5 trigonal bipyramids. In the second S+1.43- site, S+1.43- is bonded in a 8-coordinate geometry to four equivalent Yb+2.50+ and four equivalent S+1.43- atoms. All S–S bond lengths are 2.69 Å. In the third S+1.43- site, S+1.43- is bonded in a 6-coordinate geometry to four equivalent Yb+2.50+ and two equivalent S+1.43- atoms.