Materials Data on SmFeSi2 by Materials Project

Abstract

SmFeSi2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to three equivalent Fe and nine Si atoms. There are two shorter (3.13 Å) and one longer (3.20 Å) Sm–Fe bond lengths. There are a spread of Sm–Si bond distances ranging from 2.92–3.23 Å. Fe is bonded in a 5-coordinate geometry to three equivalent Sm and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.26–2.35 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Sm, four equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å.