Materials Data on K3Ba by Materials Project

Abstract

K3Ba 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 Ba atoms to form distorted KK8Ba4 cuboctahedra that share corners with twelve equivalent KK8Ba4 cuboctahedra, edges with eight equivalent KK8Ba4 cuboctahedra, edges with eight equivalent BaK12 cuboctahedra, faces with four equivalent BaK12 cuboctahedra, and faces with ten equivalent KK8Ba4 cuboctahedra. There are four shorter (4.44 Å) and four longer (4.77 Å) K–K bond lengths. All K–Ba bond lengths are 4.77 Å. In the second K site, K is bonded in a square co-planar geometry to eight equivalent K and four equivalent Ba atoms. All K–Ba bond lengths are 4.44 Å. Ba is bonded to twelve K atoms to form BaK12 cuboctahedra that share corners with four equivalent BaK12 cuboctahedra, edges with eight equivalent BaK12 cuboctahedra, edges with sixteen equivalent KK8Ba4 cuboctahedra, faces with four equivalent BaK12 cuboctahedra, and faces with eight equivalent KK8Ba4 cuboctahedra.