Materials Data on ScFeGe2 by Materials Project

Abstract

ScFeGe2 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 8-coordinate geometry to one Fe and eight Ge atoms. The Sc–Fe bond length is 3.07 Å. There are a spread of Sc–Ge bond distances ranging from 2.72–2.99 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to two equivalent Fe and seven Ge atoms. Both Sc–Fe bond lengths are 3.07 Å. There are a spread of Sc–Ge bond distances ranging from 2.76–2.92 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Fe and six Ge atoms. The Fe–Fe bond length is 2.63 Å. There are a spread of Fe–Ge bond distances ranging from 2.40–2.57 Å. In the second Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Ge atoms to form a mixture of distorted edge and face-sharing FeSc4Fe2Ge6 cuboctahedra. There are a spread of Fe–Ge bond distances ranging from 2.49–2.54 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Fe atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Fe, and one Ge atom. The Ge–Ge bond length is 2.54 Å.