Materials Data on Hf3P2 by Materials Project

Abstract

Hf3P2 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.63–3.08 Å. In the second Hf site, Hf is bonded to five P atoms to form edge-sharing HfP5 square pyramids. There are a spread of Hf–P bond distances ranging from 2.61–2.66 Å. In the third Hf site, Hf is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.63–2.74 Å. There are two inequivalent P sites. In the first P site, P is bonded to seven Hf atoms to form a mixture of distorted edge and corner-sharing PHf7 pentagonal bipyramids. In the second P site, P is bonded in a 8-coordinate geometry to eight Hf atoms.