Materials Data on ZrAu4 by Materials Project

Au4Zr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to twelve Au1- atoms to form a mixture of edge and face-sharing ZrAu12 cuboctahedra. There are a spread of Zr–Au bond distances ranging from 2.92–3.00 Å. There are four inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Zr4+ atoms. In the second Au1- site, Au1- is bonded to two equivalent Zr4+ atoms to form distorted corner-sharing AuZr2 cuboctahedra. In the third Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Zr4+ atoms. In the fourth Au1- site, Au1- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms.