Materials Data on Hf2P by Materials Project

Abstract

Hf2P crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted T-shaped geometry to three P atoms. There are a spread of Hf–P bond distances ranging from 2.70–2.84 Å. In the second 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 2.63–2.98 Å. In the third Hf site, Hf is bonded to five P atoms to form distorted edge-sharing HfP5 trigonal bipyramids. There are a spread of Hf–P bond distances ranging from 2.63–2.68 Å. In the fourth Hf site, Hf is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Hf–P bond distances ranging from 2.60–3.08 Å. In the fifth Hf site, Hf is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.65 Å) and two longer (2.73 Å) Hf–P bond lengths. In the sixth Hf site, Hf is bonded in a distorted trigonal non-coplanar geometry to three P atoms. There are two shorter (2.64 Å) and one longer (2.72 Å) Hf–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Hf atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Hf atoms. In the third P site, P is bonded to seven Hf atoms to form distorted edge-sharing PHf7 pentagonal bipyramids.