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 single-bond geometry to four Mg and one C atom. There are two shorter (2.99 Å) and two longer (3.36 Å) Mg–Mg bond lengths. The Mg–C bond length is 2.44 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two Mg and two equivalent C atoms. There are one shorter (2.95 Å) and one longer (3.21 Å) Mg–Mg bond lengths. Both Mg–C bond lengths are 2.71 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms. Both Mg–Mg bond lengths are 2.80 Å. Both Mg–Zr bond lengths are 3.03 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg atoms. Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Mg and two equivalent C atoms. Both Zr–C bond lengths are 2.87 Å. C is bonded in a 8-coordinate geometry to six Mg and two equivalent Zr atoms.
- Publication Date:
- Other Number(s):
- mp-1022489
- 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:
- 1672577
- DOI:
- https://doi.org/10.17188/1672577
Citation Formats
Materials Data on Mg6ZrC by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1672577.
Materials Data on Mg6ZrC by Materials Project. United States. doi:https://doi.org/10.17188/1672577
2020.
"Materials Data on Mg6ZrC by Materials Project". United States. doi:https://doi.org/10.17188/1672577. https://www.osti.gov/servlets/purl/1672577. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1672577,
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 single-bond geometry to four Mg and one C atom. There are two shorter (2.99 Å) and two longer (3.36 Å) Mg–Mg bond lengths. The Mg–C bond length is 2.44 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two Mg and two equivalent C atoms. There are one shorter (2.95 Å) and one longer (3.21 Å) Mg–Mg bond lengths. Both Mg–C bond lengths are 2.71 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms. Both Mg–Mg bond lengths are 2.80 Å. Both Mg–Zr bond lengths are 3.03 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg atoms. Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Mg and two equivalent C atoms. Both Zr–C bond lengths are 2.87 Å. C is bonded in a 8-coordinate geometry to six Mg and two equivalent Zr atoms.},
doi = {10.17188/1672577},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}