Materials Data on TaAlCu by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1732376· OSTI ID:1732376

TaCuAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cu, and seven Al atoms. There are a spread of Ta–Ta bond distances ranging from 3.00–3.11 Å. There are a spread of Ta–Cu bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Al bond distances ranging from 2.90–2.98 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cu, and five Al atoms. There are one shorter (2.97 Å) and two longer (3.11 Å) Ta–Ta bond lengths. There are a spread of Ta–Cu bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Al bond distances ranging from 2.88–2.95 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cu, and seven Al atoms. There are one shorter (3.00 Å) and two longer (3.11 Å) Ta–Ta bond lengths. There are a spread of Ta–Cu bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Al bond distances ranging from 2.90–2.98 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cu, and seven Al atoms. There are one shorter (3.00 Å) and one longer (3.05 Å) Ta–Ta bond lengths. There are a spread of Ta–Cu bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Al bond distances ranging from 2.90–2.98 Å. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cu, and five Al atoms. The Ta–Ta bond length is 2.97 Å. There are a spread of Ta–Cu bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Al bond distances ranging from 2.88–2.95 Å. In the sixth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cu, and five Al atoms. The Ta–Ta bond length is 3.00 Å. There are a spread of Ta–Cu bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Al bond distances ranging from 2.88–2.95 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six Ta and six Al atoms to form distorted CuTa6Al6 cuboctahedra that share corners with fourteen CuTa6Al6 cuboctahedra, edges with six CuTa6Al6 cuboctahedra, faces with four equivalent CuTa6Al2Cu4 cuboctahedra, and faces with eight equivalent AlTa6Al4Cu2 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.43–2.55 Å. In the second Cu site, Cu is bonded to six Ta, four Cu, and two equivalent Al atoms to form distorted CuTa6Al2Cu4 cuboctahedra that share corners with six equivalent AlTa6Al4Cu2 cuboctahedra, corners with eight CuTa6Al6 cuboctahedra, edges with two equivalent CuTa6Al2Cu4 cuboctahedra, edges with four equivalent AlTa6Al4Cu2 cuboctahedra, faces with two equivalent AlTa6Al4Cu2 cuboctahedra, and faces with ten CuTa6Al6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.39–2.64 Å. Both Cu–Al bond lengths are 2.43 Å. In the third Cu site, Cu is bonded to six Ta, four equivalent Cu, and two equivalent Al atoms to form distorted CuTa6Al2Cu4 cuboctahedra that share corners with six CuTa6Al6 cuboctahedra, corners with eight equivalent AlTa6Al4Cu2 cuboctahedra, edges with six CuTa6Al6 cuboctahedra, faces with four equivalent AlTa6Al4Cu2 cuboctahedra, and faces with eight equivalent CuTa6Al2Cu4 cuboctahedra. Both Cu–Al bond lengths are 2.44 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Ta, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.63 Å. In the second Al site, Al is bonded to six Ta, two equivalent Cu, and four Al atoms to form distorted AlTa6Al4Cu2 cuboctahedra that share corners with four equivalent AlTa6Al4Cu2 cuboctahedra, corners with ten CuTa6Al2Cu4 cuboctahedra, edges with two equivalent AlTa6Al4Cu2 cuboctahedra, edges with four equivalent CuTa6Al2Cu4 cuboctahedra, faces with four equivalent AlTa6Al4Cu2 cuboctahedra, and faces with eight CuTa6Al6 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.62 Å) Al–Al bond lengths.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1732376
• Report Number(s): mp-1218096
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Cu-Ta
TaAlCu
crystal structure