Materials Data on Hf5Sc5Ge6 by Materials Project

Abstract

Sc5Hf5Ge6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.72–3.06 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Ge atoms. There are three shorter (2.83 Å) and three longer (2.84 Å) Sc–Ge bond lengths. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–3.06 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–3.06 Å. In the third Hf site, Hf is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–3.06 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc and five Hf atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sc and three Hf atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Hf atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Hf atoms.