Materials Data on YHfMg6 by Materials Project

Abstract

Mg6YHf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four Mg, two equivalent Y, and two equivalent Hf atoms. All Mg–Mg bond lengths are 3.13 Å. Both Mg–Y bond lengths are 3.13 Å. Both Mg–Hf bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to four Mg, two equivalent Y, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.23 Å. Both Mg–Y bond lengths are 3.18 Å. Both Mg–Hf bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Hf atoms to form a mixture of face and corner-sharing MgY2Hf2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.50 Å. Both Mg–Hf bond lengths are 3.42 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Hf atoms to form a mixture of face and corner-sharing MgY2Hf2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.51 Å. Both Mg–Hf bond lengths are 3.42 Å. Y is bonded in a 12-coordinate geometry to twelve Mg atoms. Hf is bonded in a 8-coordinate geometry to twelve Mg atoms.