Materials Data on Yb3PrS6 by Materials Project

Abstract

Yb3PrS6 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 in a 6-coordinate geometry to six S2- atoms. 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 YbS5 square pyramids and edges with four equivalent YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–3.13 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 and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Yb–S bond distances ranging from 2.60–3.02 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.05 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 eight SYb4 tetrahedra, corners with four equivalent SYb2Pr3 trigonal bipyramids, edges with two equivalent SYb4 tetrahedra, and an edgeedge with one SYb2Pr3 trigonal bipyramid. In the second S2- site, S2- is bonded to three Yb3+ and one Pr3+ atom to form distorted SYb3Pr tetrahedra that share corners with seven SYb4 tetrahedra, a cornercorner with one SYb2Pr3 trigonal bipyramid, and edges with two equivalent SYb2Pr3 trigonal bipyramids. In the third S2- site, S2- is bonded to four Yb3+ atoms to form a mixture of distorted corner and edge-sharing SYb4 tetrahedra. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent Pr3+, and one S2- atom. The S–S bond length is 2.13 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent Pr3+, and one S2- atom. In the sixth S2- site, S2- is bonded to two equivalent Yb3+ and three equivalent Pr3+ atoms to form distorted SYb2Pr3 trigonal bipyramids that share corners with five SYb4 tetrahedra, edges with three SYb4 tetrahedra, and edges with four equivalent SYb2Pr3 trigonal bipyramids.