Materials Data on Hf2Nb3Ge4 by Materials Project

Abstract

Hf2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.77–2.98 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.59–2.76 Å. In the second Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Ge bond distances ranging from 2.65–2.81 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Hf, four Nb, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four Nb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Hf, six Nb, and one Ge atom.