Materials Data on Ti3In by Materials Project
Ti3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent In atoms to form TiTi8In4 cuboctahedra that share corners with twelve equivalent TiTi8In4 cuboctahedra, edges with eight equivalent InTi12 cuboctahedra, edges with sixteen TiTi8In4 cuboctahedra, faces with four equivalent InTi12 cuboctahedra, and faces with fourteen TiTi8In4 cuboctahedra. There are four shorter (2.89 Å) and four longer (2.99 Å) Ti–Ti bond lengths. All Ti–In bond lengths are 2.99 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent In atoms to form distorted TiTi8In4 cuboctahedra that share corners with four equivalent TiTi8In4 cuboctahedra, corners with eight equivalent InTi12 cuboctahedra, edges with twenty-four TiTi8In4 cuboctahedra, faces with six equivalent InTi12 cuboctahedra, and faces with twelve TiTi8In4 cuboctahedra. All Ti–In bond lengths are 2.89 Å. In is bonded to twelve Ti atoms to form InTi12 cuboctahedra that share corners with four equivalent InTi12 cuboctahedra, corners with eight equivalent TiTi8In4 cuboctahedra, edges with eight equivalent InTi12 cuboctahedra, edges with sixteen equivalent TiTi8In4 cuboctahedra, faces with four equivalent InTi12 cuboctahedra, and faces with fourteen TiTi8In4 cuboctahedra.
- 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:
- 1715298
- Report Number(s):
- mp-1187541
- Country of Publication:
- United States
- Language:
- English
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