Materials Data on Mg6ZrB by Materials Project

Dataset · Sun Apr 16 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1675489· OSTI ID:1675489

Mg6ZrB 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 10-coordinate geometry to eight Mg and two equivalent Zr atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.23 Å. There are one shorter (3.01 Å) and one longer (3.34 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Zr atoms to form a mixture of face and corner-sharing MgMg10Zr2 cuboctahedra. There are two shorter (2.96 Å) and four longer (2.97 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.17 Å. In the third Mg site, Mg is bonded in a single-bond geometry to six Mg and one B atom. There are one shorter (3.10 Å) and one longer (3.25 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.61 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. Zr is bonded in a distorted bent 120 degrees geometry to six Mg and two equivalent B atoms. Both Zr–B bond lengths are 2.57 Å. B is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Zr 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: 1675489
• Report Number(s): mp-1022468
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Mg-Zr
Mg6ZrB
crystal structure