Materials Data on Mg14ZrB by Materials Project

Abstract

Mg14ZrB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent ZrMg10B2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.21 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent ZrMg10B2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.28 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, two equivalent Zr, and one B atom. There are two shorter (2.92 Å) and two longer (3.17 Å) Mg–Mg bond lengths. There are one shorter (3.15 Å) and one longer (3.19 Å) Mg–Zr bond lengths. The Mg–B bond length is 2.70 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent ZrMg10B2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.43 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Zr, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.01–3.35 Å. The Mg–Zr bond length is 3.09 Å. The Mg–B bond length is 2.96 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Zr atom to form MgMg11Zr cuboctahedra that share corners with six equivalent MgMg11Zr cuboctahedra, edges with two equivalent ZrMg10B2 cuboctahedra, edges with six MgMg12 cuboctahedra, a faceface with one ZrMg10B2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. The Mg–Zr bond length is 3.04 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to nine Mg and one B atom. The Mg–B bond length is 2.90 Å. Zr is bonded to ten Mg and two equivalent B atoms to form distorted ZrMg10B2 cuboctahedra that share corners with six equivalent ZrMg10B2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with four equivalent MgMg11Zr cuboctahedra, and faces with four MgMg12 cuboctahedra. Both Zr–B bond lengths are 3.04 Å. B is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms.