U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg6ZrC by Materials Project
Abstract
Mg6ZrC 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 9-coordinate geometry to seven Mg and two equivalent Zr atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.35 Å. There are one shorter (3.17 Å) and one longer (3.27 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are four shorter (2.94 Å) and two longer (3.10 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a single-bond geometry to four Mg and one C atom. The Mg–C bond length is 2.15 Å. In the fourth Mg site, Mg is bonded in a single-bond geometry to six Mg and one C atom. The Mg–C bond length is 2.14 Å. Zr is bonded in a linear geometry to four equivalent Mg and two equivalent C atoms. Both Zr–C bond lengths are 2.30 Å. C is bonded to three Mg and two equivalent Zr atoms to form corner-sharing CMg3Zr2 square pyramids.
- Publication Date:
- Other Number(s):
- mp-1022553
- 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-Zr; Mg6ZrC; crystal structure
- OSTI Identifier:
- 1721913
- DOI:
- https://doi.org/10.17188/1721913
Citation Formats
Materials Data on Mg6ZrC by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1721913.
Materials Data on Mg6ZrC by Materials Project. United States. doi:https://doi.org/10.17188/1721913
2020.
"Materials Data on Mg6ZrC by Materials Project". United States. doi:https://doi.org/10.17188/1721913. https://www.osti.gov/servlets/purl/1721913. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1721913,
title = {Materials Data on Mg6ZrC by Materials Project},
abstractNote = {Mg6ZrC 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 9-coordinate geometry to seven Mg and two equivalent Zr atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.35 Å. There are one shorter (3.17 Å) and one longer (3.27 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are four shorter (2.94 Å) and two longer (3.10 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a single-bond geometry to four Mg and one C atom. The Mg–C bond length is 2.15 Å. In the fourth Mg site, Mg is bonded in a single-bond geometry to six Mg and one C atom. The Mg–C bond length is 2.14 Å. Zr is bonded in a linear geometry to four equivalent Mg and two equivalent C atoms. Both Zr–C bond lengths are 2.30 Å. C is bonded to three Mg and two equivalent Zr atoms to form corner-sharing CMg3Zr2 square pyramids.},
doi = {10.17188/1721913},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}