DOI: 10.17188/1275394
title: Materials Data on Sc6Ni18Ge11 by Materials Project

description: Sc6Ni18Ge11 is beta Plutonium-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 9-coordinate geometry to nine Ni and six Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.72–3.02 Å. There are a spread of Sc–Ge bond distances ranging from 2.83–2.99 Å. In the second Sc site, Sc is bonded in a 8-coordinate geometry to ten Ni and four equivalent Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.77–2.96 Å. All Sc–Ge bond lengths are 2.91 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to ten Ni and seven Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.72–3.24 Å. There are a spread of Sc–Ge bond distances ranging from 2.86–3.33 Å. In the fourth Sc site, Sc is bonded in a 4-coordinate geometry to ten Ni and six Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.81–3.07 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–3.05 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three Sc, six Ni, and four Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.57–2.84 Å. There are a spread of Ni–Ge bond distances ranging from 2.37–2.59 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to four Sc, four equivalent Ni, and four Ge atoms. All Ni–Ni bond lengths are 2.82 Å. There are two shorter (2.40 Å) and two longer (2.42 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three Sc, five Ni, and four Ge atoms. There are one shorter (2.49 Å) and two longer (2.52 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.33–2.48 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to four Sc, two Ni, and four Ge atoms. There are one shorter (2.60 Å) and one longer (2.74 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.38–2.64 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three Sc, four Ni, and five Ge atoms. There are one shorter (2.61 Å) and one longer (2.92 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.42–2.64 Å. In the sixth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Ge atoms. The Ni–Ni bond length is 2.47 Å. There are a spread of Ni–Ge bond distances ranging from 2.37–2.55 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to three Sc, six Ni, and three Ge atoms. The Ni–Ni bond length is 2.69 Å. There are one shorter (2.26 Å) and two longer (2.45 Å) Ni–Ge bond lengths. In the eighth Ni site, Ni is bonded in a 7-coordinate geometry to four Sc, five Ni, and four Ge atoms. The Ni–Ni bond length is 2.82 Å. There are a spread of Ni–Ge bond distances ranging from 2.39–2.53 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to four Sc, seven Ni, and one Ge atom. The Ge–Ge bond length is 2.75 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Sc, six Ni, and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sc and eight Ni atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sc and eight Ni atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to three Sc and six Ni atoms. In the sixth Ge site, Ge is bonded in a cuboctahedral geometry to four equivalent Sc and eight Ni atoms. In the seventh Ge site, Ge is bonded in a body-centered cubic geometry to eight Ni atoms.