Materials Data on Hf3(MnGa3)2 by Materials Project

Abstract

Hf3(MnGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to two equivalent Mn and nine Ga atoms. Both Hf–Mn bond lengths are 3.01 Å. There are a spread of Hf–Ga bond distances ranging from 2.83–3.04 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Mn and seven Ga atoms. All Hf–Mn bond lengths are 3.08 Å. There are a spread of Hf–Ga bond distances ranging from 2.72–2.97 Å. Mn is bonded to four Hf, two equivalent Mn, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing MnHf4Mn2Ga6 cuboctahedra. Both Mn–Mn bond lengths are 2.71 Å. There are a spread of Mn–Ga bond distances ranging from 2.52–2.78 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Hf and four equivalent Mn atoms. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Hf, four equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.83 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.83 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four Hf, two equivalent Mn, and two equivalent Ga atoms.