Materials Data on TaBe3 by Materials Project

Abstract

Be3Ta crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to seven Be and five Ta atoms to form a mixture of distorted face, edge, and corner-sharing BeTa5Be7 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.32 Å. There are a spread of Be–Ta bond distances ranging from 2.59–2.85 Å. In the second Be site, Be is bonded in a 9-coordinate geometry to six equivalent Be and three equivalent Ta atoms. All Be–Ta bond lengths are 2.64 Å. In the third Be site, Be is bonded to six equivalent Be and six equivalent Ta atoms to form BeTa6Be6 cuboctahedra that share corners with twelve equivalent BeTa5Be7 cuboctahedra, edges with six equivalent BeTa6Be6 cuboctahedra, and faces with eighteen equivalent BeTa5Be7 cuboctahedra. All Be–Ta bond lengths are 2.69 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to twelve Be and four Ta atoms. There are three shorter (2.86 Å) and one longer (2.93 Å) Ta–Ta bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to eighteen Be and two equivalent Ta atoms.