Materials Data on YMg6Zr by Materials Project

Abstract

Mg6YZr 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 to eight Mg, two equivalent Y, and two equivalent Zr atoms to form distorted MgY2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgY2Mg8Zr2 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgY2Mg8Zr2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgY2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.35 Å. There are one shorter (3.18 Å) and one longer (3.19 Å) Mg–Y bond lengths. Both Mg–Zr bond lengths are 3.19 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Zr atoms to form distorted MgY2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgY2Mg8Zr2 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgY2Mg8Zr2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgY2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.30 Å. Both Mg–Y bond lengths are 3.22 Å. Both Mg–Zr bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Zr atoms to form MgY2Mg8Zr2 cuboctahedra that share corners with twelve MgY2Mg8Zr2 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgY2Mg8Zr2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgY2Mg8Zr2 cuboctahedra. Both Mg–Y bond lengths are 3.39 Å. Both Mg–Zr bond lengths are 3.29 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Zr atoms to form MgY2Mg8Zr2 cuboctahedra that share corners with twelve MgY2Mg8Zr2 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgY2Mg8Zr2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgY2Mg8Zr2 cuboctahedra. Both Mg–Y bond lengths are 3.41 Å. Both Mg–Zr bond lengths are 3.30 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with twenty-four MgY2Mg8Zr2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with twelve MgY2Mg8Zr2 cuboctahedra. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent YMg12 cuboctahedra, edges with twenty-four MgY2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with twelve MgY2Mg8Zr2 cuboctahedra.