Materials Data on Mg2Ga by Materials Project

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

DOI:https://doi.org/10.17188/1718699· OSTI ID:1718699

Mg2Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are six shorter (3.12 Å) and six longer (3.19 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Mg and three equivalent Ga atoms to form distorted MgMg3Ga3 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with two MgMg3Ga3 cuboctahedra. All Mg–Ga bond lengths are 2.98 Å. In the third Mg site, Mg is bonded to six equivalent Ga atoms to form distorted MgGa6 cuboctahedra that share corners with twelve equivalent MgMg3Ga3 cuboctahedra, edges with six equivalent MgGa6 cuboctahedra, and faces with two equivalent MgMg3Ga3 cuboctahedra. All Mg–Ga bond lengths are 3.01 Å. Ga is bonded in a 12-coordinate 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: 1718699
• Report Number(s): mp-1094610
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Mg
Mg2Ga
crystal structure