Materials Data on Zr3W5 by Materials Project
W5Zr3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to ten W atoms. There are a spread of Zr–W bond distances ranging from 2.69–3.13 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to two equivalent Zr and eight equivalent W atoms. Both Zr–Zr bond lengths are 2.66 Å. All Zr–W bond lengths are 3.12 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to four equivalent Zr and ten W atoms. There are two shorter (2.66 Å) and eight longer (2.97 Å) W–W bond lengths. In the second W site, W is bonded in a 2-coordinate geometry to six Zr and two equivalent W atoms.