Materials Data on Mg6SnB by Materials Project

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

DOI:https://doi.org/10.17188/1733899· OSTI ID:1733899

Mg6BSn 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 four Mg and two equivalent Sn atoms. There are two shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. There are one shorter (2.95 Å) and one longer (3.13 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Sn atoms. There are four shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 2.99 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent B, and two equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.05 Å. There are one shorter (2.97 Å) and one longer (3.10 Å) Mg–B bond lengths. Both Mg–Sn bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent B atoms to form a mixture of distorted face and corner-sharing MgMg10B2 cuboctahedra. Both Mg–B bond lengths are 2.99 Å. B is bonded in a 4-coordinate geometry to six Mg atoms. Sn is bonded in a distorted q6 geometry to ten 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: 1733899
• Report Number(s): mp-1099300
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Mg-Sn
Mg6SnB
crystal structure