Materials Data on Nd2FeCo3Si4 by Materials Project

Nd2FeCo3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight Si4- atoms. All Nd–Si bond lengths are 3.11 Å. Fe3+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent FeSi4 tetrahedra and edges with four equivalent CoSi4 tetrahedra. All Fe–Si bond lengths are 2.28 Å. There are two inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.30 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to four equivalent Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent CoSi4 tetrahedra and edges with four equivalent FeSi4 tetrahedra. All Co–Si bond lengths are 2.28 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, two equivalent Fe3+, two equivalent Co+2.33+, and one Si4- atom. The Si–Si bond length is 2.69 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Co+2.33+, and one Si4- atom.