Materials Data on Al4Tc by Materials Project

Abstract

TcAl4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Tc sites. In the first Tc site, Tc is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Tc–Al bond distances ranging from 2.50–2.83 Å. In the second Tc site, Tc is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Tc–Al bond distances ranging from 2.47–2.84 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to four Tc and one Al atom. The Al–Al bond length is 2.83 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to four Tc and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–3.06 Å. In the third Al site, Al is bonded in a distorted linear geometry to two Tc and three Al atoms. The Al–Al bond length is 2.80 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three Tc and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.97 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to three Tc and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.95 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tc and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.79 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to two equivalent Tc and nine Al atoms. Both Al–Al bond lengths are 2.60 Å.