Materials Data on FeSi2 by Materials Project

FeSi2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Fe–Si bond distances ranging from 2.33–2.43 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Fe–Si bond distances ranging from 2.33–2.38 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Fe and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.58 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four Fe and five Si atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Si–Si bond lengths.