Materials Data on K3Ce by Materials Project

Abstract

K3Ce is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Ce atoms to form KK8Ce4 cuboctahedra that share corners with twelve equivalent KK8Ce4 cuboctahedra, edges with eight equivalent KK8Ce4 cuboctahedra, edges with eight equivalent CeK12 cuboctahedra, faces with four equivalent CeK12 cuboctahedra, and faces with ten equivalent KK8Ce4 cuboctahedra. There are four shorter (4.23 Å) and four longer (4.48 Å) K–K bond lengths. All K–Ce bond lengths are 4.48 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Ce atoms. All K–Ce bond lengths are 4.23 Å. Ce is bonded to twelve K atoms to form CeK12 cuboctahedra that share corners with four equivalent CeK12 cuboctahedra, edges with eight equivalent CeK12 cuboctahedra, edges with sixteen equivalent KK8Ce4 cuboctahedra, faces with four equivalent CeK12 cuboctahedra, and faces with eight equivalent KK8Ce4 cuboctahedra.