Materials Data on Mg6CdC by Materials Project

Dataset · Wed Jun 07 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1672007· OSTI ID:1672007

Mg6CdC 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 distorted bent 120 degrees geometry to four Mg, two equivalent Cd, and two equivalent C atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.35 Å. There are one shorter (3.20 Å) and one longer (3.24 Å) Mg–Cd bond lengths. Both Mg–C bond lengths are 2.71 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Cd atoms. There are four shorter (2.96 Å) and two longer (3.03 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.22 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, two equivalent Cd, and one C atom. There are one shorter (3.09 Å) and one longer (3.33 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 2.89 Å. The Mg–C bond length is 2.24 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. Cd is bonded in a 10-coordinate geometry to ten Mg atoms. C is bonded in a distorted hexagonal planar geometry to six Mg 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: 1672007
• Report Number(s): mp-1017207
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cd-Mg
Mg6CdC
crystal structure