Materials Data on Ti6Al16Ni7 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1310552· OSTI ID:1310552

Ti6Ni7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Ti, four equivalent Ni, and eight Al atoms. All Ti–Ti bond lengths are 3.04 Å. All Ti–Ni bond lengths are 3.06 Å. There are four shorter (2.72 Å) and four longer (3.07 Å) Ti–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Ti and eight Al atoms. There are four shorter (2.41 Å) and four longer (2.60 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.43 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Ti and four Ni atoms to form a mixture of distorted face, edge, and corner-sharing AlTi3Ni4 tetrahedra. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ti and three equivalent Ni atoms.

• 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: 1310552
• Report Number(s): mp-865235
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ni-Ti
Ti6Al16Ni7
crystal structure