Materials Data on TbBeCu4 by Materials Project

Abstract

BeTbCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Be is bonded in a 12-coordinate geometry to three equivalent Tb and nine Cu atoms. All Be–Tb bond lengths are 2.93 Å. There are six shorter (2.40 Å) and three longer (2.93 Å) Be–Cu bond lengths. Tb is bonded in a 6-coordinate geometry to three equivalent Be and fifteen Cu atoms. There are three shorter (2.93 Å) and twelve longer (3.19 Å) Tb–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Be, three equivalent Tb, and six equivalent Cu atoms to form distorted CuTb3Be3Cu6 cuboctahedra that share corners with twelve equivalent CuTb4Be2Cu6 cuboctahedra, edges with six equivalent CuTb3Be3Cu6 cuboctahedra, and faces with twenty CuTb3Be3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to two equivalent Be, four equivalent Tb, and six Cu atoms to form distorted CuTb4Be2Cu6 cuboctahedra that share corners with twenty CuTb3Be3Cu6 cuboctahedra, edges with ten equivalent CuTb4Be2Cu6 cuboctahedra, and faces with sixteen CuTb3Be3Cu6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.60 Å) Cu–Cu bond lengths.