Materials Data on Al3Ni9C by Materials Project
Ni9Al3C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Ni, four equivalent Al, and one C atom. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.61 Å. The Ni–C bond length is 1.86 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with four equivalent NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Al bond lengths are 2.61 Å. In the third Ni site, Ni is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Ni–Al bond lengths are 2.69 Å. Both Ni–C bond lengths are 1.85 Å. In the fourth Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with eight equivalent NiAl4Ni8 cuboctahedra, corners with two equivalent CNi6 octahedra, edges with eight NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with eleven NiAl4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. All Ni–Ni bond lengths are 2.61 Å. There are two shorter (2.46 Å) and two longer (2.50 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with four equivalent NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with four equivalent CNi6 octahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with sixteen equivalent NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. C is bonded to six Ni atoms to form CNi6 octahedra that share corners with eight equivalent NiAl4Ni8 cuboctahedra, corners with four equivalent CNi6 octahedra, and faces with eight equivalent AlNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1655948
- Report Number(s):
- mp-1229029
- Country of Publication:
- United States
- Language:
- English
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