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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sc(NiGe)6 by Materials Project

Sc(NiGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to twelve equivalent Ni and eight Ge atoms to form distorted corner-sharing ScNi12Ge8 hexagonal bipyramids. All Sc–Ni bond lengths are 3.23 Å. There are two shorter (2.68 Å) and six longer (2.94 Å) Sc–Ge bond lengths. In the second Sc site, Sc is bonded to twelve Ni and eight Ge atoms to form a mixture of distorted face and corner-sharing ScNi12Ge8 hexagonal bipyramids. There are four shorter (3.21 Å) and eight longer (3.22 Å) Sc–Ni bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.66–2.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two Sc, four Ni, and six Ge atoms. All Ni–Ni bond lengths are 2.55 Å. There are a spread of Ni–Ge bond distances ranging from 2.44–2.66 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Sc, four Ni, and six Ge atoms. Both Ni–Ni bond lengths are 2.55 Å. There are a spread of Ni–Ge bond distances ranging from 2.44–2.65 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Sc and six Ni atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Ni atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six equivalent Ni atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.47 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six Ni, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to one Sc and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Ni16Ge7 by Materials Project

Sc6Ni16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to eight Ni and four equivalent Ge atoms. All Sc–Ni bond lengths are 2.82 Å. All Sc–Ge bond lengths are 2.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three equivalent Sc, six Ni, and four Ge atoms. There are three shorter (2.59 Å) and three longer (2.78 Å) Ni–Ni bond lengths. There are one shorter (2.41 Å) and three longer (2.56 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three equivalent Ge atoms. All Ni–Ni bond lengths are 2.66 Å. All Ni–Ge bond lengths are 2.37 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Sc and eight Ni atoms to form a mixture of corner and face-sharing GeSc4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc9Ni5Ge8 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScNiGe by Materials Project

ScNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.81–3.04 Å. There are a spread of Sc–Ge bond distances ranging from 2.83–3.04 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.38–2.55 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗