Materials Data on DyGaFeCo3 by Materials Project

Abstract

DyFeCo3Ga crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to four equivalent Fe, ten Co, and four equivalent Ga atoms. All Dy–Fe bond lengths are 3.21 Å. There are a spread of Dy–Co bond distances ranging from 2.88–3.24 Å. All Dy–Ga bond lengths are 3.17 Å. Fe is bonded to four equivalent Dy, six Co, and two equivalent Ga atoms to form distorted FeDy4Ga2Co6 cuboctahedra that share corners with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra, corners with four equivalent GaDy4Fe2Co6 cuboctahedra, corners with eight equivalent FeDy4Ga2Co6 cuboctahedra, edges with two equivalent FeDy4Ga2Co6 cuboctahedra, edges with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra, edges with four equivalent GaDy4Fe2Co6 cuboctahedra, faces with two equivalent FeDy4Ga2Co6 cuboctahedra, faces with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra, and faces with four equivalent GaDy4Fe2Co6 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.46 Å) Fe–Co bond lengths. Both Fe–Ga bond lengths are 2.54 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy, two equivalent Fe, two equivalent Co, and two equivalent Ga atoms. Both Co–Co bond lengths are 2.44 Å. Both Co–Ga bond lengths are 2.53 Å. In the second Co site, Co is bonded to four equivalent Dy, two equivalent Fe, four equivalent Co, and two equivalent Ga atoms to form distorted CoDy4Ga2Fe2Co4 cuboctahedra that share corners with four equivalent FeDy4Ga2Co6 cuboctahedra, corners with four equivalent GaDy4Fe2Co6 cuboctahedra, corners with eight equivalent CoDy4Ga2Fe2Co4 cuboctahedra, edges with two equivalent CoDy4Ga2Fe2Co4 cuboctahedra, edges with four equivalent FeDy4Ga2Co6 cuboctahedra, edges with four equivalent GaDy4Fe2Co6 cuboctahedra, faces with two equivalent CoDy4Ga2Fe2Co4 cuboctahedra, faces with four equivalent FeDy4Ga2Co6 cuboctahedra, and faces with four equivalent GaDy4Fe2Co6 cuboctahedra. Both Co–Ga bond lengths are 2.51 Å. Ga is bonded to four equivalent Dy, two equivalent Fe, and six Co atoms to form GaDy4Fe2Co6 cuboctahedra that share corners with four equivalent FeDy4Ga2Co6 cuboctahedra, corners with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra, corners with eight equivalent GaDy4Fe2Co6 cuboctahedra, edges with two equivalent GaDy4Fe2Co6 cuboctahedra, edges with four equivalent FeDy4Ga2Co6 cuboctahedra, edges with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra, faces with two equivalent GaDy4Fe2Co6 cuboctahedra, faces with four equivalent FeDy4Ga2Co6 cuboctahedra, and faces with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra.