Materials Data on TbYb2PrS6 by Materials Project

Abstract

PrTbYb2S6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent SYb3Pr2S octahedra, corners with three equivalent YbS6 octahedra, and edges with four equivalent YbS6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Yb–S bond distances ranging from 2.65–3.18 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 octahedra tilt angles range from 59–62°. There are a spread of Yb–S bond distances ranging from 2.55–3.09 Å. Tb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tb–S bond distances ranging from 2.65–3.04 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.07 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tb3+ and three equivalent Pr3+ atoms to form distorted STb2Pr3 trigonal bipyramids that share corners with four equivalent SYb3Pr2S octahedra, corners with five STb3Yb tetrahedra, an edgeedge with one SYb3Pr2S octahedra, edges with three STb3Yb tetrahedra, and edges with four equivalent STb2Pr3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–56°. In the second S2- site, S2- is bonded to one Yb3+ and three equivalent Tb3+ atoms to form distorted STb3Yb tetrahedra that share corners with five STb3Yb tetrahedra, corners with four equivalent STb2Pr3 trigonal bipyramids, corners with three equivalent SYb4 trigonal pyramids, edges with two equivalent STb3Yb tetrahedra, and an edgeedge with one STb2Pr3 trigonal bipyramid. In the third S2- site, S2- is bonded to two equivalent Yb3+, one Tb3+, and one Pr3+ atom to form distorted STbYb2Pr tetrahedra that share corners with two equivalent SYb3Pr2S octahedra, corners with five STb3Yb tetrahedra, a cornercorner with one STb2Pr3 trigonal bipyramid, corners with two equivalent SYb4 trigonal pyramids, edges with three equivalent SYb3Pr2S octahedra, and edges with two equivalent STb2Pr3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. 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 2.12 Å. In the fifth S2- site, S2- is bonded to three equivalent Yb3+, two equivalent Pr3+, and one S2- atom to form distorted SYb3Pr2S octahedra that share corners with two equivalent YbS6 octahedra, corners with two equivalent STbYb2Pr tetrahedra, corners with four equivalent STb2Pr3 trigonal bipyramids, corners with three equivalent SYb4 trigonal pyramids, edges with four equivalent SYb3Pr2S octahedra, edges with three equivalent STbYb2Pr tetrahedra, and an edgeedge with one STb2Pr3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. In the sixth S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 trigonal pyramids that share corners with three equivalent SYb3Pr2S octahedra, corners with five STb3Yb tetrahedra, corners with two equivalent SYb4 trigonal pyramids, and edges with two equivalent SYb4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–87°.