Materials Data on Mg2MnGa3 by Materials Project

Abstract

Mg2MnGa3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg, three equivalent Mn, and nine Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.24 Å. There are one shorter (3.09 Å) and two longer (3.15 Å) Mg–Mn bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.89–3.16 Å. Mn is bonded to six equivalent Mg and six Ga atoms to form distorted MnMg6Ga6 cuboctahedra that share corners with four equivalent GaMg6Mn2Ga4 cuboctahedra, corners with six equivalent MnMg6Ga6 cuboctahedra, edges with six equivalent MnMg6Ga6 cuboctahedra, and faces with six equivalent GaMg6Mn2Ga4 cuboctahedra. There are a spread of Mn–Ga bond distances ranging from 2.53–2.59 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six equivalent Mg, two equivalent Mn, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.86 Å. In the second Ga site, Ga is bonded to six equivalent Mg, two equivalent Mn, and four equivalent Ga atoms to form distorted GaMg6Mn2Ga4 cuboctahedra that share corners with four equivalent MnMg6Ga6 cuboctahedra, edges with six equivalent GaMg6Mn2Ga4 cuboctahedra, faces with two equivalent GaMg6Mn2Ga4 cuboctahedra, and faces with six equivalent MnMg6Ga6 cuboctahedra.