Materials Data on K3Hf by Materials Project

Abstract

K3Hf 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 Hf atoms to form distorted KK8Hf4 cuboctahedra that share corners with twelve equivalent KK8Hf4 cuboctahedra, edges with eight equivalent KK8Hf4 cuboctahedra, edges with eight equivalent HfK12 cuboctahedra, faces with four equivalent HfK12 cuboctahedra, and faces with ten equivalent KK8Hf4 cuboctahedra. There are four shorter (4.07 Å) and four longer (4.23 Å) K–K bond lengths. All K–Hf bond lengths are 4.23 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Hf atoms. All K–Hf bond lengths are 4.07 Å. Hf is bonded to twelve K atoms to form HfK12 cuboctahedra that share corners with four equivalent HfK12 cuboctahedra, edges with eight equivalent HfK12 cuboctahedra, edges with sixteen equivalent KK8Hf4 cuboctahedra, faces with four equivalent HfK12 cuboctahedra, and faces with eight equivalent KK8Hf4 cuboctahedra.