Materials Data on HfMnGa2 by Materials Project

Abstract

HfMnGa2 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 12-coordinate geometry to four Mn and eight Ga atoms. There are a spread of Hf–Mn bond distances ranging from 3.01–3.13 Å. There are a spread of Hf–Ga bond distances ranging from 2.79–3.03 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.78–2.97 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent Hf and six Ga atoms. There are a spread of Mn–Ga bond distances ranging from 2.44–2.69 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Hf and six Ga atoms. There are a spread of Mn–Ga bond distances ranging from 2.48–2.65 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to five Hf, two equivalent Mn, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.96 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to five Hf, two equivalent Mn, and four Ga atoms. There are one shorter (2.83 Å) and two longer (2.94 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 7-coordinate geometry to three Hf, four Mn, and one Ga atom. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to four Hf, four Mn, and one Ga atom. In the fifth Ga site, Ga is bonded in a 6-coordinate geometry to three Hf, three Mn, and two Ga atoms.