Materials Data on MnGa by Materials Project

Abstract

MnGa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to five Mn and seven Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.71–2.85 Å. There are a spread of Mn–Ga bond distances ranging from 2.60–2.87 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Mn and six Ga atoms. There are one shorter (2.59 Å) and two longer (2.81 Å) Mn–Mn bond lengths. There are a spread of Mn–Ga bond distances ranging from 2.59–2.81 Å. In the third Mn site, Mn is bonded to six equivalent Mn and six equivalent Ga atoms to form MnMn6Ga6 cuboctahedra that share faces with two equivalent GaMn12 cuboctahedra. All Mn–Ga bond lengths are 2.64 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.98 Å. In the second Ga site, Ga is bonded in a 6-coordinate geometry to six Mn and two equivalent Ga atoms. In the third Ga site, Ga is bonded to twelve Mn atoms to form GaMn12 cuboctahedra that share faces with two equivalent MnMn6Ga6 cuboctahedra.