Materials Data on NdFeSi2 by Materials Project
NdFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent Fe and ten Si atoms. There are two shorter (3.15 Å) and two longer (3.16 Å) Nd–Fe bond lengths. There are a spread of Nd–Si bond distances ranging from 3.10–3.20 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Si atoms. There are two shorter (2.26 Å) and two longer (2.30 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Fe, and one Si atom. The Si–Si bond length is 2.55 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms. Both Si–Si bond lengths are 2.39 Å.