Materials Data on Fe3W10C3 by Materials Project
Abstract
W10Fe3C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to two equivalent W and two equivalent Fe atoms. Both W–W bond lengths are 2.61 Å. Both W–Fe bond lengths are 2.53 Å. In the second W site, W is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. The W–W bond length is 2.92 Å. Both W–C bond lengths are 2.12 Å. In the third W site, W is bonded to twelve W atoms to form WW12 cuboctahedra that share edges with six equivalent CFe2W4 octahedra and faces with two equivalent WW12 cuboctahedra. Fe is bonded in a distorted rectangular see-saw-like geometry to two equivalent W and two equivalent C atoms. Both Fe–C bond lengths are 2.11 Å. C is bonded to four equivalent W and two equivalent Fe atoms to form CFe2W4 octahedra that share corners with six equivalent CFe2W4 octahedra and edges with two equivalent WW12 cuboctahedra. The corner-sharing octahedra tilt angles range from 35–43°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1196849
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Fe3W10C3; C-Fe-W
- OSTI Identifier:
- 1745136
- DOI:
- https://doi.org/10.17188/1745136
Citation Formats
The Materials Project. Materials Data on Fe3W10C3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1745136.
The Materials Project. Materials Data on Fe3W10C3 by Materials Project. United States. doi:https://doi.org/10.17188/1745136
The Materials Project. 2020.
"Materials Data on Fe3W10C3 by Materials Project". United States. doi:https://doi.org/10.17188/1745136. https://www.osti.gov/servlets/purl/1745136. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745136,
title = {Materials Data on Fe3W10C3 by Materials Project},
author = {The Materials Project},
abstractNote = {W10Fe3C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to two equivalent W and two equivalent Fe atoms. Both W–W bond lengths are 2.61 Å. Both W–Fe bond lengths are 2.53 Å. In the second W site, W is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. The W–W bond length is 2.92 Å. Both W–C bond lengths are 2.12 Å. In the third W site, W is bonded to twelve W atoms to form WW12 cuboctahedra that share edges with six equivalent CFe2W4 octahedra and faces with two equivalent WW12 cuboctahedra. Fe is bonded in a distorted rectangular see-saw-like geometry to two equivalent W and two equivalent C atoms. Both Fe–C bond lengths are 2.11 Å. C is bonded to four equivalent W and two equivalent Fe atoms to form CFe2W4 octahedra that share corners with six equivalent CFe2W4 octahedra and edges with two equivalent WW12 cuboctahedra. The corner-sharing octahedra tilt angles range from 35–43°.},
doi = {10.17188/1745136},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}