Materials Data on Zr5Sc5Ga6 by Materials Project

Abstract

Sc5Zr5Ga6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first 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 2.86–2.89 Å. In the second 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 2.80–3.20 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.78–3.20 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.80–3.19 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.80–3.21 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Sc and four Zr atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Sc and four Zr atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Sc and three Zr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sc and five Zr atoms.