Materials Data on Sc11Ga9 by Materials Project

Abstract

Sc11Ga9 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are eight inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.83–3.11 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.82–3.13 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.72–3.07 Å. In the fourth 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 2.79–3.08 Å. In the fifth Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.81–3.10 Å. In the sixth Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.81–3.07 Å. In the seventh Sc site, Sc is bonded in a 6-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.74–3.21 Å. In the eighth 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 2.75–3.16 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to eight Sc atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight Sc atoms. In the third Ga site, Ga is bonded in a 8-coordinate geometry to eight Sc atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to eight Sc and two Ga atoms. There are one shorter (2.77 Å) and one longer (2.86 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a body-centered cubic geometry to eight Sc atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to eight Sc and two Ga atoms. The Ga–Ga bond length is 2.79 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to seven Sc and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.54 Å. In the eighth Ga site, Ga is bonded in a 11-coordinate geometry to seven Sc and four Ga atoms. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to eight Sc and one Ga atom. The Ga–Ga bond length is 2.56 Å.