Materials Data on Zr5Ge4 by Materials Project

Abstract

Zr5Ge4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six Ge atoms to form corner-sharing ZrGe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Zr–Ge bond distances ranging from 2.79–2.92 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.81–3.17 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.68–2.87 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Zr and one Ge atom. The Ge–Ge bond length is 2.75 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Zr and one Ge atom.