Materials Data on Sc11Ga10 by Materials Project

Abstract

Sc11Ga10 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 in a 4-coordinate geometry to nine Ga atoms. There are a spread of Sc–Ga bond distances ranging from 3.06–3.44 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.72–3.22 Å. In the third Sc site, Sc is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.74–2.98 Å. In the fourth Sc site, Sc is bonded to seven Ga atoms to form a mixture of distorted face, edge, and corner-sharing ScGa7 pentagonal bipyramids. There are a spread of Sc–Ga bond distances ranging from 2.82–3.11 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to eight Sc and two Ga atoms. There are one shorter (2.60 Å) and one longer (2.96 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to seven Sc and four Ga atoms. Both Ga–Ga bond lengths are 2.63 Å. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to eight Sc atoms. In the fifth Ga site, Ga is bonded in a 6-coordinate geometry to eight Sc and one Ga atom. The Ga–Ga bond length is 2.78 Å.