Materials Data on Yb16S29 by Materials Project

Abstract

Yb16S29 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S+1.66- atoms. There are a spread of Yb–S bond distances ranging from 2.75–3.13 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S+1.66- atoms. There are a spread of Yb–S bond distances ranging from 2.74–3.12 Å. In the third Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S+1.66- atoms. There are a spread of Yb–S bond distances ranging from 2.74–3.03 Å. There are seven inequivalent S+1.66- sites. In the first S+1.66- site, S+1.66- is bonded in a 8-coordinate geometry to four Yb3+ and four S+1.66- atoms. There are two shorter (2.59 Å) and two longer (2.80 Å) S–S bond lengths. In the second S+1.66- site, S+1.66- is bonded in a 6-coordinate geometry to four Yb3+ and two equivalent S+1.66- atoms. In the third S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of distorted edge and corner-sharing SYb5 trigonal bipyramids. In the fourth S+1.66- site, S+1.66- is bonded in a 7-coordinate geometry to four Yb3+ and three S+1.66- atoms. The S–S bond length is 2.49 Å. In the fifth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of distorted edge and corner-sharing SYb5 trigonal bipyramids. In the sixth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of distorted edge and corner-sharing SYb5 trigonal bipyramids. In the seventh S+1.66- site, S+1.66- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent S+1.66- atoms.