Materials Data on Mg6FeC by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1719986· OSTI ID:1719986

Mg6FeC 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 2-coordinate geometry to three Mg and two equivalent C atoms. There are one shorter (3.18 Å) and two longer (3.48 Å) Mg–Mg bond lengths. Both Mg–C bond lengths are 2.61 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.17 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, two equivalent Fe, and one C atom. The Mg–Mg bond length is 3.09 Å. Both Mg–Fe bond lengths are 2.71 Å. The Mg–C bond length is 2.49 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Fe atoms. Both Mg–Mg bond lengths are 3.17 Å. Both Mg–Fe bond lengths are 3.07 Å. Fe is bonded in a bent 120 degrees geometry to six Mg and two equivalent C atoms. Both Fe–C bond lengths are 1.79 Å. C is bonded in a distorted bent 120 degrees geometry to six Mg and two equivalent Fe atoms.

• 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: 1719986
• Report Number(s): mp-1099287
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Fe-Mg
Mg6FeC
crystal structure