Materials Data on Nd2FeSi3 by Materials Project

Abstract

Nd2FeSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to three equivalent Fe and nine Si atoms to form a mixture of face and edge-sharing NdFe3Si9 cuboctahedra. All Nd–Fe bond lengths are 3.13 Å. There are three shorter (3.13 Å) and six longer (3.20 Å) Nd–Si bond lengths. Fe is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Fe–Si bond lengths are 2.33 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Si–Si bond lengths are 2.33 Å. In the second Si site, Si is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Fe atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms.