Materials Data on Yb3CeS6 by Materials Project

Abstract

Yb3CeS6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with three equivalent YbS5 trigonal bipyramids, corners with three equivalent YbS4 trigonal pyramids, and edges with four equivalent YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.69–3.26 Å. In the second Yb3+ site, Yb3+ is bonded to four S2- atoms to form distorted YbS4 trigonal pyramids that share corners with three equivalent YbS6 octahedra, corners with two equivalent YbS5 trigonal bipyramids, corners with two equivalent YbS4 trigonal pyramids, and edges with two equivalent YbS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Yb–S bond distances ranging from 2.67–2.87 Å. In the third Yb3+ site, Yb3+ is bonded to five S2- atoms to form distorted YbS5 trigonal bipyramids that share corners with three equivalent YbS6 octahedra, corners with two equivalent YbS4 trigonal pyramids, and edges with two equivalent YbS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Yb–S bond distances ranging from 2.57–3.02 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.75–2.96 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce3+ atoms. In the second S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 trigonal pyramids that share corners with three equivalent SYb3Ce tetrahedra, corners with five SYb4 trigonal pyramids, and edges with two equivalent SYb4 trigonal pyramids. In the third S2- site, S2- is bonded to three Yb3+ and one Ce3+ atom to form SYb3Ce tetrahedra that share corners with two equivalent SYb3Ce tetrahedra and corners with five SYb4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent Ce3+, and one S2- atom. The S–S bond length is 2.09 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent Ce3+, and one S2- atom. In the sixth S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 trigonal pyramids that share corners with two equivalent SYb3Ce tetrahedra, corners with five SYb4 trigonal pyramids, and edges with two equivalent SYb4 trigonal pyramids.