Materials Data on K3Zr by Materials Project

Abstract

K3Zr 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 Zr atoms to form distorted KK8Zr4 cuboctahedra that share corners with twelve equivalent KK8Zr4 cuboctahedra, edges with eight equivalent KK8Zr4 cuboctahedra, edges with eight equivalent ZrK12 cuboctahedra, faces with four equivalent ZrK12 cuboctahedra, and faces with ten equivalent KK8Zr4 cuboctahedra. There are four shorter (4.08 Å) and four longer (4.24 Å) K–K bond lengths. All K–Zr bond lengths are 4.24 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Zr atoms. All K–Zr bond lengths are 4.08 Å. Zr is bonded to twelve K atoms to form ZrK12 cuboctahedra that share corners with four equivalent ZrK12 cuboctahedra, edges with eight equivalent ZrK12 cuboctahedra, edges with sixteen equivalent KK8Zr4 cuboctahedra, faces with four equivalent ZrK12 cuboctahedra, and faces with eight equivalent KK8Zr4 cuboctahedra.