Materials Data on Zr3(CrGa3)2 by Materials Project

Abstract

Zr3(CrGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to two equivalent Cr and nine Ga atoms. Both Zr–Cr bond lengths are 3.02 Å. There are a spread of Zr–Ga bond distances ranging from 2.84–3.05 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Cr and seven Ga atoms. All Zr–Cr bond lengths are 3.08 Å. There are a spread of Zr–Ga bond distances ranging from 2.72–2.93 Å. Cr is bonded to four Zr, two equivalent Cr, and six Ga atoms to form a mixture of distorted edge, face, and corner-sharing CrZr4Cr2Ga6 cuboctahedra. Both Cr–Cr bond lengths are 2.68 Å. There are a spread of Cr–Ga bond distances ranging from 2.52–2.78 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, two equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Zr, four equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Zr and four equivalent Cr atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are one shorter (2.57 Å) and one longer (2.79 Å) Ga–Ga bond lengths.