Materials Data on PrYSn6 by Materials Project

Abstract

PrYSn6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded to twelve Sn atoms to form PrSn12 cuboctahedra that share corners with four equivalent PrSn12 cuboctahedra, corners with eight equivalent YSn12 cuboctahedra, edges with eight equivalent SnY4Sn8 cuboctahedra, faces with two equivalent YSn12 cuboctahedra, and faces with four equivalent PrSn12 cuboctahedra. There are four shorter (3.39 Å) and eight longer (3.40 Å) Pr–Sn bond lengths. Y is bonded to twelve Sn atoms to form YSn12 cuboctahedra that share corners with four equivalent YSn12 cuboctahedra, corners with eight equivalent PrSn12 cuboctahedra, faces with two equivalent PrSn12 cuboctahedra, faces with four equivalent YSn12 cuboctahedra, and faces with four equivalent SnY4Sn8 cuboctahedra. There are eight shorter (3.33 Å) and four longer (3.39 Å) Y–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr atoms. In the second Sn site, Sn is bonded to four equivalent Y and eight equivalent Sn atoms to form distorted SnY4Sn8 cuboctahedra that share corners with four equivalent SnY4Sn8 cuboctahedra, edges with eight equivalent PrSn12 cuboctahedra, faces with four equivalent YSn12 cuboctahedra, and faces with four equivalent SnY4Sn8 cuboctahedra. All Sn–Sn bond lengths are 3.33 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to two equivalent Pr, two equivalent Y, and two equivalent Sn atoms.