Materials Data on CeScPd6 by Materials Project

Abstract

CeScPd6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with four equivalent CePd12 cuboctahedra, corners with eight equivalent ScPd12 cuboctahedra, edges with eight equivalent PdSc4Pd8 cuboctahedra, faces with two equivalent ScPd12 cuboctahedra, and faces with four equivalent CePd12 cuboctahedra. There are four shorter (2.89 Å) and eight longer (2.92 Å) Ce–Pd bond lengths. Sc is bonded to twelve Pd atoms to form ScPd12 cuboctahedra that share corners with four equivalent ScPd12 cuboctahedra, corners with eight equivalent CePd12 cuboctahedra, faces with two equivalent CePd12 cuboctahedra, faces with four equivalent ScPd12 cuboctahedra, and faces with four equivalent PdSc4Pd8 cuboctahedra. There are eight shorter (2.85 Å) and four longer (2.89 Å) Sc–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Pd site, Pd is bonded to four equivalent Sc and eight equivalent Pd atoms to form distorted PdSc4Pd8 cuboctahedra that share corners with four equivalent PdSc4Pd8 cuboctahedra, edges with eight equivalent CePd12 cuboctahedra, faces with four equivalent ScPd12 cuboctahedra, and faces with four equivalent PdSc4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. In the third Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce, two equivalent Sc, and two equivalent Pd atoms.