Materials Data on Nd(Ga2Fe)4 by Materials Project

Abstract

Nd(FeGa2)4 is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Ga atoms. All Nd–Fe bond lengths are 3.36 Å. There are four shorter (2.99 Å) and eight longer (3.21 Å) Nd–Ga bond lengths. Fe is bonded to two equivalent Nd, two equivalent Fe, and eight Ga atoms to form distorted FeNd2Ga8Fe2 cuboctahedra that share corners with eight equivalent GaNd2Ga6Fe4 cuboctahedra, corners with ten equivalent FeNd2Ga8Fe2 cuboctahedra, edges with four equivalent FeNd2Ga8Fe2 cuboctahedra, edges with four equivalent GaNd2Ga6Fe4 cuboctahedra, faces with six equivalent FeNd2Ga8Fe2 cuboctahedra, and faces with eight equivalent GaNd2Ga6Fe4 cuboctahedra. Both Fe–Fe bond lengths are 2.54 Å. There are four shorter (2.55 Å) and four longer (2.66 Å) Fe–Ga bond lengths. There are two 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 two shorter (2.74 Å) and three longer (2.80 Å) Ga–Ga bond lengths. In the second 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 eight equivalent FeNd2Ga8Fe2 cuboctahedra, corners with ten equivalent GaNd2Ga6Fe4 cuboctahedra, edges with three equivalent GaNd2Ga6Fe4 cuboctahedra, edges with four equivalent FeNd2Ga8Fe2 cuboctahedra, faces with seven equivalent GaNd2Ga6Fe4 cuboctahedra, and faces with eight equivalent FeNd2Ga8Fe2 cuboctahedra. Both Ga–Ga bond lengths are 2.78 Å.