Materials Data on Zr3Ga5 by Materials Project

Abstract

Ga5Zr3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.84–3.07 Å. In the second Zr site, Zr is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.72–3.12 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to six Zr and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.06 Å. In the second Ga site, Ga is bonded in a 5-coordinate geometry to five Zr and six Ga atoms. Both Ga–Ga bond lengths are 2.81 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Zr and four Ga atoms. The Ga–Ga bond length is 2.79 Å.