Materials Data on Zr2V3Ge4 by Materials Project

Abstract

Zr2V3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.73–2.87 Å. There are two inequivalent V sites. In the first V site, V is bonded to six Ge atoms to form distorted corner-sharing VGe6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of V–Ge bond distances ranging from 2.57–2.68 Å. In the second V site, V is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of V–Ge bond distances ranging from 2.49–2.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Zr, six V, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Zr, four V, and one Ge atom. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Zr and four V atoms.