Materials Data on MgGa3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1745433· OSTI ID:1745433

MgGa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Ga atoms to form MgGa12 cuboctahedra that share corners with six equivalent MgGa12 cuboctahedra, corners with twelve GaMg4Ga8 cuboctahedra, edges with eighteen GaMg4Ga8 cuboctahedra, faces with eight equivalent MgGa12 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are six shorter (2.95 Å) and six longer (3.06 Å) Mg–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with four equivalent MgGa12 cuboctahedra, corners with fourteen GaMg4Ga8 cuboctahedra, edges with six equivalent MgGa12 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.89–3.03 Å. In the second Ga site, Ga is bonded to four equivalent Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with four equivalent MgGa12 cuboctahedra, corners with fourteen GaMg4Ga8 cuboctahedra, edges with six equivalent MgGa12 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.89–3.03 Å. In the third Ga site, Ga is bonded to four equivalent Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with four equivalent MgGa12 cuboctahedra, corners with fourteen GaMg4Ga8 cuboctahedra, edges with six equivalent MgGa12 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra.

• 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: 1745433
• Report Number(s): mp-1094645
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Mg
MgGa3
crystal structure