Materials Data on Lu(MnGa)6 by Materials Project

Abstract

Lu(MnGa)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to eight Mn and twelve Ga atoms. There are four shorter (3.14 Å) and four longer (3.32 Å) Lu–Mn bond lengths. There are eight shorter (3.21 Å) and four longer (3.42 Å) Lu–Ga bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Lu, four equivalent Mn, and four equivalent Ga atoms. All Mn–Mn bond lengths are 2.69 Å. All Mn–Ga bond lengths are 2.46 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to one Lu, seven Mn, and six Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.62–3.10 Å. There are a spread of Mn–Ga bond distances ranging from 2.57–2.79 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Lu, four equivalent Mn, and six Ga atoms to form a mixture of distorted face and corner-sharing GaLu2Mn4Ga6 cuboctahedra. There are two shorter (2.42 Å) and four longer (2.61 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Lu, six Mn, and four Ga atoms. There are one shorter (2.91 Å) and one longer (3.06 Å) Ga–Ga bond lengths.