Materials Data on KSm3 by Materials Project

Abstract

KSm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Sm atoms to form KSm12 cuboctahedra that share corners with four equivalent KSm12 cuboctahedra, corners with eight equivalent SmK4Sm8 cuboctahedra, edges with eight equivalent KSm12 cuboctahedra, edges with sixteen equivalent SmK4Sm8 cuboctahedra, faces with four equivalent KSm12 cuboctahedra, and faces with fourteen SmK4Sm8 cuboctahedra. There are four shorter (3.74 Å) and eight longer (3.80 Å) K–Sm bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent K and eight Sm atoms to form SmK4Sm8 cuboctahedra that share corners with twelve equivalent SmK4Sm8 cuboctahedra, edges with eight equivalent KSm12 cuboctahedra, edges with sixteen SmK4Sm8 cuboctahedra, faces with four equivalent KSm12 cuboctahedra, and faces with fourteen SmK4Sm8 cuboctahedra. There are four shorter (3.74 Å) and four longer (3.80 Å) Sm–Sm bond lengths. In the second Sm site, Sm is bonded to four equivalent K and eight equivalent Sm atoms to form distorted SmK4Sm8 cuboctahedra that share corners with four equivalent SmK4Sm8 cuboctahedra, corners with eight equivalent KSm12 cuboctahedra, edges with twenty-four SmK4Sm8 cuboctahedra, faces with six equivalent KSm12 cuboctahedra, and faces with twelve SmK4Sm8 cuboctahedra.