Materials Data on ScFeSi2 by Materials Project

Abstract

ScFeSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Fe and eight Si atoms. There are a spread of Sc–Fe bond distances ranging from 2.94–2.99 Å. There are a spread of Sc–Si bond distances ranging from 2.71–2.87 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to six Fe and seven Si atoms. There are a spread of Sc–Fe bond distances ranging from 2.98–3.09 Å. There are a spread of Sc–Si bond distances ranging from 2.69–2.82 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Sc, one Fe, and six Si atoms. The Fe–Fe bond length is 2.64 Å. There are a spread of Fe–Si bond distances ranging from 2.28–2.49 Å. In the second Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Si atoms to form a mixture of distorted edge and face-sharing FeSc4Fe2Si6 cuboctahedra. There are a spread of Fe–Si bond distances ranging from 2.38–2.43 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Sc, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.44 Å. In the second Si site, Si is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.58 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Sc and four Fe atoms. In the fourth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Sc and four Fe atoms. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Sc, three Fe, and one Si atom. The Si–Si bond length is 2.38 Å.