Materials Data on NdGa7Fe5 by Materials Project

Abstract

NdFe5Ga7 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to ten Fe and ten Ga atoms. There are a spread of Nd–Fe bond distances ranging from 3.28–3.37 Å. There are a spread of Nd–Ga bond distances ranging from 2.88–3.23 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, three Fe, and seven Ga atoms to form distorted FeNd2Ga7Fe3 cuboctahedra that share corners with two equivalent GaNd2Ga6Fe4 cuboctahedra, corners with twelve FeNd2Ga7Fe3 cuboctahedra, an edgeedge with one GaNd2Ga6Fe4 cuboctahedra, edges with five FeNd2Ga7Fe3 cuboctahedra, faces with two equivalent GaNd2Ga6Fe4 cuboctahedra, and faces with eight FeNd2Ga7Fe3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.57 Å. There are a spread of Fe–Ga bond distances ranging from 2.50–2.70 Å. In the second Fe site, Fe is bonded to two equivalent Nd, four equivalent Fe, and six Ga atoms to form FeNd2Ga6Fe4 cuboctahedra that share corners with six equivalent GaNd2Ga6Fe4 cuboctahedra, corners with eight equivalent FeNd2Ga7Fe3 cuboctahedra, an edgeedge with one GaNd2Ga6Fe4 cuboctahedra, edges with six FeNd2Ga7Fe3 cuboctahedra, a faceface with one GaNd2Ga6Fe4 cuboctahedra, and faces with eight equivalent FeNd2Ga7Fe3 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.59–2.78 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, four equivalent Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.90 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Nd, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, five Fe, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.83 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd, five Fe, and five Ga atoms. The Ga–Ga bond length is 2.76 Å. In the fifth Ga site, Ga is bonded to two equivalent Nd, four equivalent Fe, and six Ga atoms to form distorted GaNd2Ga6Fe4 cuboctahedra that share corners with fourteen FeNd2Ga7Fe3 cuboctahedra, edges with two equivalent GaNd2Ga6Fe4 cuboctahedra, edges with five FeNd2Ga7Fe3 cuboctahedra, and faces with nine FeNd2Ga7Fe3 cuboctahedra.