Materials Data on Sc11Ge10 by Materials Project

Abstract

Sc11Ge10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing ScGe7 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.73–3.11 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.62–3.22 Å. In the third Sc site, Sc is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Sc–Ge bond distances ranging from 3.05–3.46 Å. In the fourth Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.74–2.92 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Sc atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Ge site, Ge is bonded in a 11-coordinate geometry to seven Sc and four Ge atoms. There are two shorter (2.60 Å) and two longer (2.99 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Sc atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to eight Sc and two Ge atoms. The Ge–Ge bond length is 2.54 Å.