Materials Data on Hf2(NiP)3 by Materials Project

Abstract

Hf2(NiP)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 P atoms. There are a spread of Hf–Ni bond distances ranging from 2.74–3.02 Å. There are a spread of Hf–P bond distances ranging from 2.59–2.72 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to nine Ni and six P atoms. There are a spread of Hf–Ni bond distances ranging from 2.90–3.24 Å. There are a spread of Hf–P bond distances ranging from 2.71–2.84 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Hf and four P atoms to form distorted NiHf5P4 tetrahedra that share corners with eight equivalent PHf5Ni2 pentagonal bipyramids, edges with two equivalent PHf5Ni2 pentagonal bipyramids, and faces with four equivalent NiHf5P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.32 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and four P atoms. There are a spread of Ni–P bond distances ranging from 2.19–2.26 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to five Hf and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.34 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Hf and six Ni atoms. In the second P site, P is bonded in a 8-coordinate geometry to four Hf and four Ni atoms. In the third P site, P is bonded to five Hf and two Ni atoms to form distorted PHf5Ni2 pentagonal bipyramids that share corners with eight equivalent NiHf5P4 tetrahedra, edges with four equivalent PHf5Ni2 pentagonal bipyramids, and edges with two equivalent NiHf5P4 tetrahedra.