Materials Data on Ta4Ni2C by Materials Project
Ta4Ni2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ta–Ni bond lengths are 2.51 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four equivalent Ni and two equivalent C atoms. There are two shorter (2.80 Å) and two longer (3.06 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.18 Å. Ni is bonded in a 12-coordinate geometry to nine Ta and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.67 Å. C is bonded to six equivalent Ta atoms to form corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 37°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1312139
- Report Number(s):
- mp-867754
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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