Materials Data on YbCeS3 by Materials Project

Abstract

YbCeS3 crystallizes in the orthorhombic Pnma 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 YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, and edges with two equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Yb–S bond distances ranging from 2.67–2.86 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Yb–S bond distances ranging from 2.70–2.84 Å. In the third Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two equivalent YbS6 octahedra and edges with four equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Yb–S bond distances ranging from 2.72–2.88 Å. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.74–3.01 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.75–3.09 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.76–2.99 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three Yb3+ and one Ce3+ atom to form SYb3Ce trigonal pyramids that share corners with two equivalent SYb2Ce2 tetrahedra, corners with two equivalent SYb2Ce3 trigonal bipyramids, corners with three SYb3Ce trigonal pyramids, and edges with two equivalent SYbCe4 square pyramids. In the second S2- site, S2- is bonded to two equivalent Yb3+ and two Ce3+ atoms to form distorted SYb2Ce2 trigonal pyramids that share corners with four SYbCe4 square pyramids, corners with two equivalent SYb2Ce2 tetrahedra, a cornercorner with one SYb2Ce3 trigonal bipyramid, corners with three SYb3Ce trigonal pyramids, and edges with three equivalent SYb3Ce2 square pyramids. In the third S2- site, S2- is bonded to one Yb3+ and four Ce3+ atoms to form distorted SYbCe4 square pyramids that share corners with three equivalent SYb2Ce2 tetrahedra, corners with two equivalent SYb2Ce3 trigonal bipyramids, corners with two equivalent SYb2Ce2 trigonal pyramids, edges with two equivalent SYbCe4 square pyramids, an edgeedge with one SYb2Ce2 tetrahedra, an edgeedge with one SYb2Ce3 trigonal bipyramid, and edges with two equivalent SYb3Ce trigonal pyramids. In the fourth S2- site, S2- is bonded to two Yb3+ and two equivalent Ce3+ atoms to form SYb2Ce2 tetrahedra that share corners with six SYbCe4 square pyramids, corners with two equivalent SYb2Ce2 tetrahedra, corners with two equivalent SYb2Ce3 trigonal bipyramids, corners with four SYb3Ce trigonal pyramids, an edgeedge with one SYbCe4 square pyramid, and an edgeedge with one SYb2Ce3 trigonal bipyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Ce3+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Yb3+ and three Ce3+ atoms to form distorted SYb2Ce3 trigonal bipyramids that share corners with four SYbCe4 square pyramids, corners with two equivalent SYb2Ce2 tetrahedra, corners with three SYb3Ce trigonal pyramids, an edgeedge with one SYbCe4 square pyramid, an edgeedge with one SYb2Ce2 tetrahedra, and edges with two equivalent SYb2Ce3 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three Ce3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four Ce3+ atoms. In the ninth S2- site, S2- is bonded to three equivalent Yb3+ and two equivalent Ce3+ atoms to form SYb3Ce2 square pyramids that share corners with three equivalent SYb2Ce2 tetrahedra, corners with two equivalent SYb2Ce3 trigonal bipyramids, corners with two equivalent SYb2Ce2 trigonal pyramids, edges with four equivalent SYb3Ce2 square pyramids, and edges with three equivalent SYb2Ce2 trigonal pyramids.