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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni2Mo4C by Materials Project

Mo4Ni2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 2-coordinate geometry to four equivalent Ni and two equivalent C atoms. There are two shorter (2.69 Å) and two longer (2.89 Å) Mo–Ni bond lengths. Both Mo–C bond lengths are 2.13 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six equivalent Ni atoms. All Mo–Ni bond lengths are 2.45 Å. Ni is bonded in a 12-coordinate geometry to nine Mo and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.65 Å. C is bonded to six equivalent Mo atoms to form corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6Mo6C by Materials Project

Ni6Mo6C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a distorted single-bond geometry to six Ni and one C atom. There are a spread of Mo–Ni bond distances ranging from 2.59–2.73 Å. The Mo–C bond length is 2.16 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six equivalent Mo and six Ni atoms. There are three shorter (2.36 Å) and three longer (2.58 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Mo and six equivalent Ni atoms to form NiNi6Mo6 cuboctahedra that share corners with six equivalent CMo6 octahedra and faces with six equivalent NiNi6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to six equivalent Mo atoms to form CMo6 octahedra that share corners with twelve equivalent NiNi6Mo6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Mo3C by Materials Project

Ni3Mo3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to six Ni and two equivalent C atoms. There are a spread of Mo–Ni bond distances ranging from 2.64–2.73 Å. Both Mo–C bond lengths are 2.14 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six equivalent Mo and six Ni atoms. There are three shorter (2.40 Å) and three longer (2.61 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Mo and six equivalent Ni atoms to form NiNi6Mo6 cuboctahedra that share edges with six equivalent CMo6 octahedra and faces with six equivalent NiNi6Mo6 cuboctahedra. C is bonded to six equivalent Mo atoms to form CMo6 octahedra that share corners with six equivalent CMo6 octahedra and edges with six equivalent NiNi6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°.

36 MATERIALS SCIENCE↗