Materials Data on SmBeCu4 by Materials Project

Abstract

BeSmCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Be is bonded in a 12-coordinate geometry to three equivalent Sm and nine Cu atoms. All Be–Sm bond lengths are 2.96 Å. There are six shorter (2.41 Å) and three longer (2.96 Å) Be–Cu bond lengths. Sm is bonded in a 6-coordinate geometry to three equivalent Be and fifteen Cu atoms. There are three shorter (2.96 Å) and twelve longer (3.21 Å) Sm–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Be, three equivalent Sm, and six equivalent Cu atoms to form distorted CuSm3Be3Cu6 cuboctahedra that share corners with twelve equivalent CuSm4Be2Cu6 cuboctahedra, edges with six equivalent CuSm3Be3Cu6 cuboctahedra, and faces with twenty CuSm3Be3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.46 Å. In the second Cu site, Cu is bonded to two equivalent Be, four equivalent Sm, and six Cu atoms to form distorted CuSm4Be2Cu6 cuboctahedra that share corners with twenty CuSm3Be3Cu6 cuboctahedra, edges with ten equivalent CuSm4Be2Cu6 cuboctahedra, and faces with sixteen CuSm3Be3Cu6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.64 Å) Cu–Cu bond lengths.