Materials Data on Zr3(MnGa3)2 by Materials Project

Abstract

Zr3(MnGa3)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 Mn and nine Ga atoms. Both Zr–Mn bond lengths are 3.01 Å. There are a spread of Zr–Ga bond distances ranging from 2.82–3.02 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Mn and seven Ga atoms. All Zr–Mn bond lengths are 3.08 Å. There are a spread of Zr–Ga bond distances ranging from 2.72–2.96 Å. Mn is bonded to four Zr, two equivalent Mn, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing MnZr4Mn2Ga6 cuboctahedra. Both Mn–Mn bond lengths are 2.70 Å. There are a spread of Mn–Ga bond distances ranging from 2.51–2.77 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 Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Zr, four equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Zr and four equivalent Mn 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 (2.59 Å) and one longer (2.81 Å) Ga–Ga bond lengths.