Materials Data on Yb3NdS6 by Materials Project

Abstract

Yb3NdS6 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 pentagonal pyramids that share corners with three equivalent YbS6 octahedra, corners with two equivalent YbS5 square pyramids, and edges with four equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 63–77°. There are a spread of Yb–S bond distances ranging from 2.70–2.92 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 pentagonal pyramids, corners with three equivalent YbS5 square pyramids, and edges with four equivalent YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.66–3.09 Å. In the third Yb3+ site, Yb3+ is bonded to five S2- atoms to form distorted YbS5 square pyramids that share corners with three equivalent YbS6 octahedra, corners with two equivalent YbS6 pentagonal pyramids, and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 55–71°. There are a spread of Yb–S bond distances ranging from 2.59–2.97 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.03 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 tetrahedra that share corners with five SYb4 tetrahedra, corners with four equivalent SYb2Nd3 trigonal bipyramids, corners with three equivalent SYb4 trigonal pyramids, edges with two equivalent SYb4 tetrahedra, and an edgeedge with one SYb2Nd3 trigonal bipyramid. In the second S2- site, S2- is bonded to three Yb3+ and one Nd3+ atom to form distorted SYb3Nd tetrahedra that share corners with five SYb4 tetrahedra, a cornercorner with one SYb2Nd3 trigonal bipyramid, corners with two equivalent SYb4 trigonal pyramids, and edges with two equivalent SYb2Nd3 trigonal bipyramids. In the third S2- site, S2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing SYb4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent Nd3+, and one S2- atom. The S–S bond length is 2.11 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent Nd3+, and one S2- atom. In the sixth S2- site, S2- is bonded to two equivalent Yb3+ and three equivalent Nd3+ atoms to form distorted SYb2Nd3 trigonal bipyramids that share corners with five SYb4 tetrahedra, edges with three SYb4 tetrahedra, and edges with four equivalent SYb2Nd3 trigonal bipyramids.