Materials Data on Nd(GaFe)6 by Materials Project

Abstract

Nd(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to twelve Fe and eight Ga atoms. There are four shorter (3.28 Å) and eight longer (3.31 Å) Nd–Fe bond lengths. There are a spread of Nd–Ga bond distances ranging from 2.88–3.03 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, four Fe, and six Ga atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Ga6Fe4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.53 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.54–2.63 Å. In the second Fe site, Fe is bonded to two equivalent Nd, four equivalent Fe, and six Ga atoms to form a mixture of edge, face, and corner-sharing FeNd2Ga6Fe4 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.58–2.67 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Nd, six Fe, and three Ga atoms. There are one shorter (2.84 Å) and two longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, six Fe, and three Ga atoms. There are one shorter (2.67 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd, six Fe, and four Ga atoms.