Materials Data on K3Sr by Materials Project

Abstract

K3Sr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Sr atoms to form KK8Sr4 cuboctahedra that share corners with four equivalent SrK12 cuboctahedra, corners with fourteen equivalent KK8Sr4 cuboctahedra, edges with six equivalent SrK12 cuboctahedra, edges with twelve equivalent KK8Sr4 cuboctahedra, faces with four equivalent SrK12 cuboctahedra, and faces with sixteen equivalent KK8Sr4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.57–4.64 Å. There are two shorter (4.59 Å) and two longer (4.60 Å) K–Sr bond lengths. Sr is bonded to twelve equivalent K atoms to form SrK12 cuboctahedra that share corners with six equivalent SrK12 cuboctahedra, corners with twelve equivalent KK8Sr4 cuboctahedra, edges with eighteen equivalent KK8Sr4 cuboctahedra, faces with eight equivalent SrK12 cuboctahedra, and faces with twelve equivalent KK8Sr4 cuboctahedra.