Materials Data on Pr(YS2)3 by Materials Project

Abstract

Pr(YS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.06 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Y–S bond distances ranging from 2.71–2.95 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one YS7 pentagonal bipyramid, edges with four equivalent YS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Y–S bond distances ranging from 2.68–2.78 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Y–S bond distances ranging from 2.67–2.81 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second S2- site, S2- is bonded to one Pr3+ and three Y3+ atoms to form distorted SPrY3 trigonal pyramids that share corners with two equivalent SPr2Y3 square pyramids, corners with four SPr2Y3 trigonal bipyramids, corners with two equivalent SPrY3 trigonal pyramids, edges with three equivalent SPr2Y3 square pyramids, and edges with two equivalent SPr3Y2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Pr3+ and three equivalent Y3+ atoms to form distorted SPr2Y3 square pyramids that share corners with six SPr2Y3 trigonal bipyramids, corners with two equivalent SPrY3 trigonal pyramids, edges with four equivalent SPr2Y3 square pyramids, edges with two SPr2Y3 trigonal bipyramids, and edges with three equivalent SPrY3 trigonal pyramids. In the fifth S2- site, S2- is bonded to two equivalent Pr3+ and three Y3+ atoms to form distorted SPr2Y3 trigonal bipyramids that share corners with two equivalent SPr2Y3 square pyramids, corners with two equivalent SPr3Y2 trigonal bipyramids, corners with three equivalent SPrY3 trigonal pyramids, an edgeedge with one SPr2Y3 square pyramid, and edges with five SPr2Y3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent Y3+ atoms to form distorted SPr3Y2 trigonal bipyramids that share corners with four equivalent SPr2Y3 square pyramids, corners with two equivalent SPr2Y3 trigonal bipyramids, a cornercorner with one SPrY3 trigonal pyramid, an edgeedge with one SPr2Y3 square pyramid, edges with seven SPr2Y3 trigonal bipyramids, and edges with two equivalent SPrY3 trigonal pyramids.