Materials Data on Sc9Ni5Ge8 by Materials Project

Abstract

Sc9Ni5Ge8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to three Ni and five Ge atoms. There are a spread of Sc–Ni bond distances ranging from 3.04–3.32 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.87 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to six Ni and six Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.89–2.97 Å. There are two shorter (2.78 Å) and four longer (2.88 Å) Sc–Ge bond lengths. In the third Sc site, Sc is bonded in a 5-coordinate geometry to three Ni and five Ge atoms. There are a spread of Sc–Ni bond distances ranging from 3.08–3.29 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.86 Å. In the fourth Sc site, Sc is bonded in a 10-coordinate geometry to four Ni and six Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.96–3.12 Å. There are a spread of Sc–Ge bond distances ranging from 2.81–2.95 Å. In the fifth Sc site, Sc is bonded in a 5-coordinate geometry to three Ni and five Ge atoms. There are a spread of Sc–Ni bond distances ranging from 3.05–3.29 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.86 Å. In the sixth Sc site, Sc is bonded in a 5-coordinate geometry to three Ni and five Ge atoms. There are a spread of Sc–Ni bond distances ranging from 3.07–3.28 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.86 Å. In the seventh Sc site, Sc is bonded in a 10-coordinate geometry to four Ni and six Ge atoms. There are a spread of Sc–Ni bond distances ranging from 3.00–3.13 Å. There are a spread of Sc–Ge bond distances ranging from 2.82–2.94 Å. In the eighth Sc site, Sc is bonded in a 12-coordinate geometry to six Ni and six Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.89–2.96 Å. There are a spread of Sc–Ge bond distances ranging from 2.77–2.88 Å. In the ninth Sc site, Sc is bonded in a rectangular see-saw-like geometry to four Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.81–2.84 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.32–2.46 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.32–2.46 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to six Sc and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.32–2.46 Å. In the fourth Ni site, Ni is bonded to eight Sc and four Ge atoms to form distorted face-sharing NiSc8Ge4 cuboctahedra. There are three shorter (2.59 Å) and one longer (2.61 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.32–2.46 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Sc, three Ni, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Sc and two equivalent Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Sc and two Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc, three Ni, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to seven Sc and two equivalent Ni atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc, three Ni, and one Ge atom. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to seven Sc and two Ni atoms. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc, three Ni, and one Ge atom.