U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb2AsC by Materials Project
Abstract
Nb2AsC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb+3.50+ is bonded to three equivalent C4- and three equivalent As3- atoms to form a mixture of distorted face, edge, and corner-sharing NbAs3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. All Nb–C bond lengths are 2.24 Å. All Nb–As bond lengths are 2.69 Å. C4- is bonded to six equivalent Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent AsNb6 pentagonal pyramids, edges with six equivalent CNb6 octahedra, and edges with six equivalent AsNb6 pentagonal pyramids. As3- is bonded to six equivalent Nb+3.50+ atoms to form distorted AsNb6 pentagonal pyramids that share corners with six equivalent CNb6 octahedra, edges with six equivalent CNb6 octahedra, and edges with six equivalent AsNb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 14°.
- Publication Date:
- Other Number(s):
- mp-9989
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-C-Nb; Nb2AsC; crystal structure
- OSTI Identifier:
- 1317415
- DOI:
- https://doi.org/10.17188/1317415
Citation Formats
Materials Data on Nb2AsC by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317415.
Materials Data on Nb2AsC by Materials Project. United States. doi:https://doi.org/10.17188/1317415
2020.
"Materials Data on Nb2AsC by Materials Project". United States. doi:https://doi.org/10.17188/1317415. https://www.osti.gov/servlets/purl/1317415. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1317415,
title = {Materials Data on Nb2AsC by Materials Project},
abstractNote = {Nb2AsC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb+3.50+ is bonded to three equivalent C4- and three equivalent As3- atoms to form a mixture of distorted face, edge, and corner-sharing NbAs3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. All Nb–C bond lengths are 2.24 Å. All Nb–As bond lengths are 2.69 Å. C4- is bonded to six equivalent Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent AsNb6 pentagonal pyramids, edges with six equivalent CNb6 octahedra, and edges with six equivalent AsNb6 pentagonal pyramids. As3- is bonded to six equivalent Nb+3.50+ atoms to form distorted AsNb6 pentagonal pyramids that share corners with six equivalent CNb6 octahedra, edges with six equivalent CNb6 octahedra, and edges with six equivalent AsNb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 14°.},
doi = {10.17188/1317415},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}