Materials Data on TaBe12 by Materials Project

Abstract

Be12Ta crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a 10-coordinate geometry to nine Be and one Ta atom. There are a spread of Be–Be bond distances ranging from 2.15–2.34 Å. The Be–Ta bond length is 2.57 Å. In the second Be site, Be is bonded to ten Be and two equivalent Ta atoms to form a mixture of distorted corner, edge, and face-sharing BeTa2Be10 cuboctahedra. There are two shorter (2.11 Å) and four longer (2.12 Å) Be–Be bond lengths. Both Be–Ta bond lengths are 2.79 Å. In the third Be site, Be is bonded in a distorted q6 geometry to ten Be and two equivalent Ta atoms. Both Be–Be bond lengths are 2.23 Å. Both Be–Ta bond lengths are 2.63 Å. Ta is bonded in a 12-coordinate geometry to twenty Be atoms.