Materials Data on Ta17Al12 by Materials Project

Abstract

Ta17Al12 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve equivalent Al atoms. All Ta–Ta bond lengths are 3.07 Å. All Ta–Al bond lengths are 3.05 Å. In the second Ta site, Ta is bonded in a 9-coordinate geometry to four Ta and nine equivalent Al atoms. All Ta–Ta bond lengths are 2.86 Å. There are six shorter (2.98 Å) and three longer (3.30 Å) Ta–Al bond lengths. In the third Ta site, Ta is bonded in a 12-coordinate geometry to seven Ta and five equivalent Al atoms. There are two shorter (2.83 Å) and four longer (3.04 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.72–2.92 Å. Al is bonded in a 12-coordinate geometry to nine Ta and three equivalent Al atoms. There are one shorter (2.56 Å) and two longer (2.63 Å) Al–Al bond lengths.