Materials Data on HfGa by Materials Project

Abstract

HfGa crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.80–2.93 Å. In the second Hf site, Hf is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.80–2.99 Å. In the third Hf site, Hf is bonded to seven Ga atoms to form a mixture of distorted face, edge, and corner-sharing HfGa7 pentagonal bipyramids. There are a spread of Hf–Ga bond distances ranging from 2.71–3.10 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Hf and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Hf atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to seven Hf and two equivalent Ga atoms.