Materials Data on Hf2(NiAs)3 by Materials Project

Abstract

Hf2(NiAs)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to five Ni and six As atoms. There are a spread of Hf–Ni bond distances ranging from 2.85–3.11 Å. There are a spread of Hf–As bond distances ranging from 2.69–2.83 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to nine Ni and six As atoms. There are a spread of Hf–Ni bond distances ranging from 3.02–3.36 Å. There are a spread of Hf–As bond distances ranging from 2.82–2.95 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Hf and four As atoms to form distorted face-sharing NiHf5As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.34–2.40 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and four As atoms. There are a spread of Ni–As bond distances ranging from 2.31–2.35 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to five Hf and four As atoms. There are a spread of Ni–As bond distances ranging from 2.37–2.43 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three Hf and six Ni atoms. In the second As site, As is bonded in a 8-coordinate geometry to four Hf and four Ni atoms. In the third As site, As is bonded in a 7-coordinate geometry to five Hf and two Ni atoms.