Materials Data on Be3Cu by Materials Project
Be3Cu crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Be sites. In the first Be site, Be is bonded to eight Be and four Cu atoms to form a mixture of distorted face, edge, and corner-sharing BeBe8Cu4 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.08–2.44 Å. There are a spread of Be–Cu bond distances ranging from 2.39–2.45 Å. In the second Be site, Be is bonded to seven Be and five Cu atoms to form a mixture of face, edge, and corner-sharing BeBe7Cu5 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.08–2.43 Å. There are a spread of Be–Cu bond distances ranging from 2.45–2.50 Å. In the third Be site, Be is bonded to nine Be and three equivalent Cu atoms to form BeBe9Cu3 cuboctahedra that share corners with eighteen BeBe8Cu4 cuboctahedra, edges with six equivalent BeBe9Cu3 cuboctahedra, and faces with eighteen BeBe8Cu4 cuboctahedra. All Be–Be bond lengths are 2.44 Å. All Be–Cu bond lengths are 2.44 Å. In the fourth Be site, Be is bonded to six Be and six Cu atoms to form BeBe6Cu6 cuboctahedra that share corners with eighteen BeBe8Cu4 cuboctahedra, edges with six equivalent BeBe6Cu6 cuboctahedra, and faces with eighteen BeBe8Cu4 cuboctahedra. All Be–Cu bond lengths are 2.45 Å. In the fifth Be site, Be is bonded in a 4-coordinate geometry to twelve Be and four Cu atoms. There are one shorter (2.49 Å) and three longer (2.54 Å) Be–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to twelve Be and four Cu atoms. There are three shorter (2.57 Å) and one longer (2.59 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to thirteen Be and three equivalent Cu atoms. In the third Cu site, Cu is bonded in a 12-coordinate geometry to fifteen Be and one Cu atom.