Materials Data on Ta13Al23 by Materials Project

Abstract

Ta13Al23 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are fifteen inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to three Ta and nine Al atoms. There are one shorter (2.86 Å) and two longer (3.16 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.77–3.03 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to three Ta and nine Al atoms. There are one shorter (2.82 Å) and two longer (3.05 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.67–3.06 Å. In the third Ta site, Ta is bonded in a 11-coordinate geometry to one Ta and ten Al atoms. The Ta–Ta bond length is 2.88 Å. There are a spread of Ta–Al bond distances ranging from 2.76–3.07 Å. In the fourth Ta site, Ta is bonded in a 1-coordinate geometry to four Ta and ten Al atoms. There are one shorter (2.92 Å) and three longer (3.19 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.63–2.91 Å. In the fifth Ta site, Ta is bonded in a 11-coordinate geometry to four Ta and ten Al atoms. There are one shorter (2.96 Å) and three longer (3.25 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.76–2.92 Å. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to three equivalent Ta and twelve Al atoms. There are a spread of Ta–Al bond distances ranging from 2.78–3.06 Å. In the seventh Ta site, Ta is bonded in a 6-coordinate geometry to three Ta and twelve Al atoms. There are a spread of Ta–Al bond distances ranging from 2.78–3.06 Å. In the eighth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Al atoms. There are three shorter (2.99 Å) and nine longer (3.00 Å) Ta–Al bond lengths. In the ninth Ta site, Ta is bonded in a 9-coordinate geometry to two Ta and nine Al atoms. The Ta–Ta bond length is 2.95 Å. There are a spread of Ta–Al bond distances ranging from 2.69–2.89 Å. In the tenth Ta site, Ta is bonded in a 9-coordinate geometry to two Ta and nine Al atoms. The Ta–Ta bond length is 2.98 Å. There are a spread of Ta–Al bond distances ranging from 2.74–2.92 Å. In the eleventh Ta site, Ta is bonded in a 2-coordinate geometry to five Ta and nine Al atoms. There are one shorter (3.07 Å) and one longer (3.29 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.80–3.32 Å. In the twelfth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Al atoms. The Ta–Ta bond length is 3.09 Å. There are a spread of Ta–Al bond distances ranging from 2.97–3.05 Å. In the thirteenth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Al atoms. The Ta–Ta bond length is 3.11 Å. There are a spread of Ta–Al bond distances ranging from 2.98–3.00 Å. In the fourteenth Ta site, Ta is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Ta–Al bond distances ranging from 2.63–2.82 Å. In the fifteenth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Al atoms. There are nine shorter (3.02 Å) and three longer (3.03 Å) Ta–Al bond lengths. There are twenty-one inequivalent Al sites. In the first Al site, Al is bonded to six Ta and six Al atoms to form distorted AlTa6Al6 cuboctahedra that share corners with two AlTa7Al5 cuboctahedra, edges with two equivalent AlTa6Al6 cuboctahedra, and faces with eight AlTa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.53–2.95 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to four Ta and three equivalent Al atoms. All Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.04 Å. In the fourth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with five AlTa6Al6 cuboctahedra, edges with two equivalent AlTa7Al5 cuboctahedra, and faces with eleven AlTa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.46–2.65 Å. In the fifth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with five AlTa6Al6 cuboctahedra, edges with two equivalent AlTa7Al5 cuboctahedra, and faces with eleven AlTa7Al5 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.70 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with three AlTa7Al5 cuboctahedra, edges with two AlTa7Al5 cuboctahedra, and faces with twelve AlTa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.45–2.68 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to six Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.53–3.05 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to six Ta and four Al atoms. There are one shorter (2.49 Å) and two longer (2.55 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 12-coordinate geometry to six Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.52–3.07 Å. In the tenth Al site, Al is bonded in a 5-coordinate geometry to five Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.03 Å. In the eleventh Al site, Al is bonded in a 6-coordinate geometry to five Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.01 Å. In the twelfth Al site, Al is bonded in a 5-coordinate geometry to five Ta and four Al atoms. The Al–Al bond length is 2.88 Å. In the thirteenth Al site, Al is bonded in a 9-coordinate geometry to five Ta and four Al atoms. There are one shorter (2.66 Å) and one longer (2.77 Å) Al–Al bond lengths. In the fourteenth Al site, Al is bonded in a 10-coordinate geometry to six Ta and four Al atoms. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to six Ta and four Al atoms. In the sixteenth Al site, Al is bonded to six Ta and six Al atoms to form distorted AlTa6Al6 cuboctahedra that share corners with two AlTa7Al5 cuboctahedra, edges with three AlTa6Al6 cuboctahedra, and faces with eight AlTa7Al5 cuboctahedra. The Al–Al bond length is 2.54 Å. In the seventeenth Al site, Al is bonded in a 8-coordinate geometry to two Ta and six Al atoms. In the eighteenth Al site, Al is bonded in a 11-coordinate geometry to four Ta and seven Al atoms. In the nineteenth Al site, Al is bonded in a 12-coordinate geometry to six Ta and six Al atoms. There are three shorter (2.55 Å) and three longer (2.86 Å) Al–Al bond lengths. In the twentieth Al site, Al is bonded in a 12-coordinate geometry to six Ta and six Al atoms. There are one shorter (2.54 Å) and two longer (2.85 Å) Al–Al bond lengths. In the twenty-first Al site, Al is bonded to six Ta and six Al atoms to form distorted AlTa6Al6 cuboctahedra that share corners with two equivalent AlTa7Al5 cuboctahedra, edges with two equivalent AlTa6Al6 cuboctahedra, and faces with ten AlTa6Al6 cuboctahedra.