Materials Data on Mg6ZrC by Materials Project
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.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1721913
- Report Number(s):
- mp-1022553
- Country of Publication:
- United States
- Language:
- English
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