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Title: Materials Data on Ni6Mo6C by Materials Project

Abstract

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.

Publication Date:
Other Number(s):
mp-30052
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ni6Mo6C; C-Mo-Ni
OSTI Identifier:
1204479
DOI:
https://doi.org/10.17188/1204479

Citation Formats

The Materials Project. Materials Data on Ni6Mo6C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204479.
The Materials Project. Materials Data on Ni6Mo6C by Materials Project. United States. doi:https://doi.org/10.17188/1204479
The Materials Project. 2020. "Materials Data on Ni6Mo6C by Materials Project". United States. doi:https://doi.org/10.17188/1204479. https://www.osti.gov/servlets/purl/1204479. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1204479,
title = {Materials Data on Ni6Mo6C by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1204479},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}