Materials Data on Yb5S9 by Materials Project

Abstract

Yb5S9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Yb+2.80+ sites. In the first Yb+2.80+ site, Yb+2.80+ is bonded in a 7-coordinate geometry to seven S+1.56- atoms. There are a spread of Yb–S bond distances ranging from 2.69–3.41 Å. In the second Yb+2.80+ site, Yb+2.80+ is bonded to five S+1.56- atoms to form distorted YbS5 trigonal bipyramids that share a cornercorner with one YbS7 pentagonal bipyramid, corners with two equivalent YbS6 pentagonal pyramids, an edgeedge with one YbS7 pentagonal bipyramid, an edgeedge with one YbS6 pentagonal pyramid, and an edgeedge with one YbS5 trigonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.69–2.82 Å. In the third Yb+2.80+ site, Yb+2.80+ is bonded to six S+1.56- atoms to form distorted YbS6 pentagonal pyramids that share corners with two equivalent YbS5 trigonal bipyramids, an edgeedge with one YbS7 pentagonal bipyramid, an edgeedge with one YbS6 pentagonal pyramid, and an edgeedge with one YbS5 trigonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.73–2.96 Å. In the fourth Yb+2.80+ site, Yb+2.80+ is bonded to seven S+1.56- atoms to form distorted YbS7 pentagonal bipyramids that share a cornercorner with one YbS5 trigonal bipyramid, edges with two equivalent YbS7 pentagonal bipyramids, an edgeedge with one YbS6 pentagonal pyramid, and an edgeedge with one YbS5 trigonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.81–3.25 Å. In the fifth Yb+2.80+ site, Yb+2.80+ is bonded in a 5-coordinate geometry to five S+1.56- atoms. There are a spread of Yb–S bond distances ranging from 2.67–2.91 Å. There are nine inequivalent S+1.56- sites. In the first S+1.56- site, S+1.56- is bonded in a 2-coordinate geometry to three Yb+2.80+ and one S+1.56- atom. The S–S bond length is 2.07 Å. In the second S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to four Yb+2.80+ and one S+1.56- atom. The S–S bond length is 2.09 Å. In the third S+1.56- site, S+1.56- is bonded to five Yb+2.80+ atoms to form distorted SYb5 square pyramids that share a cornercorner with one SYb4 tetrahedra, an edgeedge with one SYb5 square pyramid, and an edgeedge with one SYb4 tetrahedra. In the fourth S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to three Yb+2.80+ and one S+1.56- atom. The S–S bond length is 2.10 Å. In the fifth S+1.56- site, S+1.56- is bonded to four Yb+2.80+ atoms to form distorted SYb4 tetrahedra that share a cornercorner with one SYb5 square pyramid, an edgeedge with one SYb5 square pyramid, and an edgeedge with one SYb4 tetrahedra. In the sixth S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to three Yb+2.80+ and one S+1.56- atom. The S–S bond length is 2.14 Å. In the seventh S+1.56- site, S+1.56- is bonded in a 3-coordinate geometry to three Yb+2.80+ and one S+1.56- atom. In the eighth S+1.56- site, S+1.56- is bonded in a 3-coordinate geometry to one Yb+2.80+ and two S+1.56- atoms. The S–S bond length is 2.25 Å. In the ninth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to four Yb+2.80+ and one S+1.56- atom.