Materials Data on TiAlCu by Materials Project

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

DOI:https://doi.org/10.17188/1701015· OSTI ID:1701015

AlCuTi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five Cu, and seven Al atoms. There are a spread of Ti–Ti bond distances ranging from 3.01–3.12 Å. There are a spread of Ti–Cu bond distances ranging from 2.85–2.98 Å. There are a spread of Ti–Al bond distances ranging from 2.91–2.98 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cu, and five Al atoms. There are one shorter (2.93 Å) and two longer (3.11 Å) Ti–Ti bond lengths. There are a spread of Ti–Cu bond distances ranging from 2.87–2.98 Å. There are a spread of Ti–Al bond distances ranging from 2.88–2.97 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cu, and five Al atoms. There are one shorter (3.01 Å) and two longer (3.11 Å) Ti–Ti bond lengths. There are a spread of Ti–Cu bond distances ranging from 2.87–2.98 Å. There are a spread of Ti–Al bond distances ranging from 2.88–2.97 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five Cu, and seven Al atoms. Both Ti–Ti bond lengths are 3.11 Å. There are a spread of Ti–Cu bond distances ranging from 2.85–2.98 Å. There are a spread of Ti–Al bond distances ranging from 2.91–2.98 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five Cu, and seven Al atoms. The Ti–Ti bond length is 3.12 Å. There are a spread of Ti–Cu bond distances ranging from 2.85–2.98 Å. There are a spread of Ti–Al bond distances ranging from 2.91–2.98 Å. In the sixth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cu, and five Al atoms. There are one shorter (2.93 Å) and one longer (3.01 Å) Ti–Ti bond lengths. There are a spread of Ti–Cu bond distances ranging from 2.87–2.98 Å. There are a spread of Ti–Al bond distances ranging from 2.88–2.97 Å. In the seventh Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five Cu, and seven Al atoms. There are a spread of Ti–Cu bond distances ranging from 2.85–2.98 Å. There are a spread of Ti–Al bond distances ranging from 2.91–2.98 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six Ti and six Al atoms to form distorted CuTi6Al6 cuboctahedra that share corners with four equivalent AlTi6Al2Cu4 cuboctahedra, corners with fourteen CuTi6Al6 cuboctahedra, edges with six CuTi6Al6 cuboctahedra, faces with four equivalent CuTi6Al2Cu4 cuboctahedra, and faces with fourteen AlTi6Al2Cu4 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.44–2.56 Å. In the second Cu site, Cu is bonded to six Ti, four Cu, and two equivalent Al atoms to form distorted CuTi6Al2Cu4 cuboctahedra that share corners with eight CuTi6Al6 cuboctahedra, corners with ten AlTi6Al2Cu4 cuboctahedra, edges with two equivalent CuTi6Al2Cu4 cuboctahedra, edges with four equivalent AlTi6Al4Cu2 cuboctahedra, faces with eight AlTi6Al2Cu4 cuboctahedra, and faces with ten CuTi6Al6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.41–2.66 Å. Both Cu–Al bond lengths are 2.45 Å. In the third Cu site, Cu is bonded to six Ti, four equivalent Cu, and two equivalent Al atoms to form distorted CuTi6Al2Cu4 cuboctahedra that share corners with six CuTi6Al6 cuboctahedra, corners with twelve AlTi6Al2Cu4 cuboctahedra, edges with six CuTi6Al6 cuboctahedra, faces with eight equivalent CuTi6Al2Cu4 cuboctahedra, and faces with ten AlTi6Al2Cu4 cuboctahedra. Both Cu–Al bond lengths are 2.46 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ti, four Cu, and two equivalent Al atoms to form distorted AlTi6Al2Cu4 cuboctahedra that share corners with four equivalent AlTi6Al4Cu2 cuboctahedra, corners with eight CuTi6Al6 cuboctahedra, edges with six equivalent AlTi6Al2Cu4 cuboctahedra, faces with eight AlTi6Al2Cu4 cuboctahedra, and faces with twelve CuTi6Al6 cuboctahedra. Both Al–Al bond lengths are 2.62 Å. In the second Al site, Al is bonded to six Ti, two equivalent Cu, and four Al atoms to form distorted AlTi6Al4Cu2 cuboctahedra that share corners with eight AlTi6Al2Cu4 cuboctahedra, corners with ten CuTi6Al2Cu4 cuboctahedra, edges with two equivalent AlTi6Al4Cu2 cuboctahedra, edges with four equivalent CuTi6Al2Cu4 cuboctahedra, faces with eight CuTi6Al6 cuboctahedra, and faces with ten AlTi6Al2Cu4 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.61 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: 1701015
• Report Number(s): mp-1217214
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Cu-Ti
TiAlCu
crystal structure