Materials Data on MgGa5 by Materials Project

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

DOI:https://doi.org/10.17188/1653806· OSTI ID:1653806

MgGa5 crystallizes in the trigonal R32 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 equivalent GaMg3Ga9 cuboctahedra, edges with six equivalent MgGa12 cuboctahedra, edges with twelve equivalent GaMg2Ga10 cuboctahedra, and faces with twenty GaMg2Ga10 cuboctahedra. All Mg–Ga bond lengths are 2.98 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Mg and ten Ga atoms to form distorted GaMg2Ga10 cuboctahedra that share corners with eighteen equivalent GaMg2Ga10 cuboctahedra, edges with four equivalent MgGa12 cuboctahedra, edges with fourteen GaMg2Ga10 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg2Ga10 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.96–2.99 Å. In the second Ga site, Ga is bonded to three equivalent Mg and nine Ga atoms to form distorted GaMg3Ga9 cuboctahedra that share corners with six equivalent MgGa12 cuboctahedra, corners with twelve equivalent GaMg3Ga9 cuboctahedra, edges with eighteen GaMg2Ga10 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg2Ga10 cuboctahedra. All Ga–Ga bond lengths are 2.98 Å.

• 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: 1653806
• Report Number(s): mp-1094638
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Mg
MgGa5
crystal structure