U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg6NbC by Materials Project
Abstract
Mg6NbC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, two equivalent Nb, and one C atom. Both Mg–Mg bond lengths are 3.19 Å. There are one shorter (3.21 Å) and one longer (3.36 Å) Mg–Nb bond lengths. The Mg–C bond length is 2.35 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to one Mg, two equivalent Nb, and two equivalent C atoms. The Mg–Mg bond length is 2.91 Å. Both Mg–Nb bond lengths are 2.94 Å. Both Mg–C bond lengths are 2.67 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent Nb atoms. Both Mg–Mg bond lengths are 2.80 Å. Both Mg–Nb bond lengths are 2.88 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Nb is bonded to ten Mg and two equivalent C atoms to form a mixture of distorted face and corner-sharing NbMg10C2 cuboctahedra. Both Nb–C bond lengths are 2.94 Å. C is bonded in a 8-coordinate geometrymore »
- Publication Date:
- Other Number(s):
- mp-1016630
- 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; C-Mg-Nb; Mg6NbC; crystal structure
- OSTI Identifier:
- 1749386
- DOI:
- https://doi.org/10.17188/1749386
Citation Formats
Materials Data on Mg6NbC by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1749386.
Materials Data on Mg6NbC by Materials Project. United States. doi:https://doi.org/10.17188/1749386
2020.
"Materials Data on Mg6NbC by Materials Project". United States. doi:https://doi.org/10.17188/1749386. https://www.osti.gov/servlets/purl/1749386. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1749386,
title = {Materials Data on Mg6NbC by Materials Project},
abstractNote = {Mg6NbC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, two equivalent Nb, and one C atom. Both Mg–Mg bond lengths are 3.19 Å. There are one shorter (3.21 Å) and one longer (3.36 Å) Mg–Nb bond lengths. The Mg–C bond length is 2.35 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to one Mg, two equivalent Nb, and two equivalent C atoms. The Mg–Mg bond length is 2.91 Å. Both Mg–Nb bond lengths are 2.94 Å. Both Mg–C bond lengths are 2.67 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent Nb atoms. Both Mg–Mg bond lengths are 2.80 Å. Both Mg–Nb bond lengths are 2.88 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Nb is bonded to ten Mg and two equivalent C atoms to form a mixture of distorted face and corner-sharing NbMg10C2 cuboctahedra. Both Nb–C bond lengths are 2.94 Å. C is bonded in a 8-coordinate geometry to six Mg and two equivalent Nb atoms.},
doi = {10.17188/1749386},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}