DOE OSTI2020
Sc5(NiIn2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Ni and six In atoms. There are one shorter (2.62 Å) and one longer (2.68 Å) Sc–Ni bond lengths. There are a spread of Sc–In bond distances ranging from 3.09–3.65 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Ni and six In atoms. There are one shorter (2.63 Å) and one longer (2.66 Å) Sc–Ni bond lengths. There are a spread of Sc–In bond distances ranging from 3.09–3.66 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Ni and six In atoms. There are one shorter (2.65 Å) and one longer (2.67 Å) Sc–Ni bond lengths. There are a spread of Sc–In bond distances ranging from 3.10–3.66 Å. In the fourth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Ni and six In atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Sc–Ni bond lengths. There are a spread of Sc–In bond distances ranging from 3.10–3.66 Å. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to eight In atoms. There are a spread of Sc–In bond distances ranging from 3.25–3.50 Å. In the sixth Sc site, Sc is bonded in a 10-coordinate geometry to four Ni and six In atoms. There are a spread of Sc–Ni bond distances ranging from 2.86–3.01 Å. There are a spread of Sc–In bond distances ranging from 3.17–3.46 Å. In the seventh Sc site, Sc is bonded in a 10-coordinate geometry to four Ni and six In atoms. There are a spread of Sc–Ni bond distances ranging from 2.90–3.00 Å. There are a spread of Sc–In bond distances ranging from 3.18–3.44 Å. In the eighth Sc site, Sc is bonded in a 10-coordinate geometry to four Ni and six In atoms. There are a spread of Sc–Ni bond distances ranging from 2.90–3.01 Å. There are a spread of Sc–In bond distances ranging from 3.16–3.46 Å. In the ninth Sc site, Sc is bonded in a 12-coordinate geometry to eight In atoms. There are a spread of Sc–In bond distances ranging from 3.30–3.51 Å. In the tenth Sc site, Sc is bonded in a 10-coordinate geometry to four Ni and six In atoms. There are a spread of Sc–Ni bond distances ranging from 2.86–3.01 Å. There are a spread of Sc–In bond distances ranging from 3.19–3.44 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to six Sc and three In atoms. There are a spread of Ni–In bond distances ranging from 2.94–3.23 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to six Sc and three In atoms. There are two shorter (2.94 Å) and one longer (3.23 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded in a 2-coordinate geometry to six Sc and three In atoms. There are a spread of Ni–In bond distances ranging from 2.93–3.25 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are a spread of Ni–In bond distances ranging from 2.92–3.25 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Sc, one Ni, and one In atom. The In–In bond length is 3.40 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Sc, one Ni, and one In atom. The In–In bond length is 3.41 Å. In the third In site, In is bonded in a 11-coordinate geometry to eight Sc, two Ni, and one In atom. The In–In bond length is 3.41 Å. In the fourth In site, In is bonded in a 11-coordinate geometry to eight Sc, two Ni, and one In atom. In the fifth In site, In is bonded in a 10-coordinate geometry to eight Sc, one Ni, and one In atom. In the sixth In site, In is bonded in a 11-coordinate geometry to eight Sc, two Ni, and one In atom. The In–In bond length is 3.40 Å. In the seventh In site, In is bonded in a 11-coordinate geometry to eight Sc, two Ni, and one In atom. In the eighth In site, In is bonded in a 10-coordinate geometry to eight Sc, one Ni, and one In atom.