Materials Data on TiNi4 by Materials Project

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

DOI:https://doi.org/10.17188/1705931· OSTI ID:1705931

Ni4Ti crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti is bonded to six equivalent Ti and six equivalent Ni atoms to form TiTi6Ni6 cuboctahedra that share corners with six equivalent TiTi6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent TiTi6Ni6 cuboctahedra, edges with eighteen NiTi3Ni9 cuboctahedra, faces with six equivalent TiTi6Ni6 cuboctahedra, and faces with twelve equivalent NiTi3Ni9 cuboctahedra. All Ti–Ti bond lengths are 2.57 Å. All Ti–Ni bond lengths are 2.64 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ti and nine Ni atoms to form NiTi3Ni9 cuboctahedra that share corners with twelve NiTi3Ni9 cuboctahedra, edges with six equivalent TiTi6Ni6 cuboctahedra, edges with eighteen NiTi3Ni9 cuboctahedra, faces with six equivalent TiTi6Ni6 cuboctahedra, and faces with twelve NiTi3Ni9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.57 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent TiTi6Ni6 cuboctahedra, corners with nine NiTi3Ni9 cuboctahedra, edges with three equivalent TiTi6Ni6 cuboctahedra, edges with twenty-one NiTi3Ni9 cuboctahedra, and faces with eighteen NiTi3Ni9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.57 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent TiTi6Ni6 cuboctahedra, corners with nine NiTi3Ni9 cuboctahedra, edges with three equivalent TiTi6Ni6 cuboctahedra, edges with twenty-one NiTi3Ni9 cuboctahedra, and faces with eighteen NiTi3Ni9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.57 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent TiTi6Ni6 cuboctahedra, corners with nine NiTi3Ni9 cuboctahedra, edges with three equivalent TiTi6Ni6 cuboctahedra, edges with twenty-one NiNi12 cuboctahedra, and faces with eighteen NiNi12 cuboctahedra. There are six shorter (2.49 Å) and six longer (2.57 Å) Ni–Ni 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: 1705931
• Report Number(s): mp-1216809
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Ti
TiNi4
crystal structure