Materials Data on Mg14VB by Materials Project
Mg14VB 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 VMg10B2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.23 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent VMg10B2 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 3.10–3.21 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent V atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.13 Å. There are one shorter (3.05 Å) and one longer (3.17 Å) Mg–V bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent VMg10B2 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 3.06–3.27 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, one V, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.00–3.22 Å. The Mg–V bond length is 2.94 Å. The Mg–B bond length is 2.89 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one V atom to form distorted MgMg11V cuboctahedra that share corners with six equivalent MgMg11V cuboctahedra, edges with two equivalent VMg10B2 cuboctahedra, edges with six MgMg12 cuboctahedra, a faceface with one VMg10B2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å. The Mg–V bond length is 3.05 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one B atom. The Mg–B bond length is 2.97 Å. V is bonded to ten Mg and two equivalent B atoms to form VMg10B2 cuboctahedra that share corners with six equivalent VMg10B2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with four equivalent MgMg11V cuboctahedra, and faces with four MgMg12 cuboctahedra. Both V–B bond lengths are 3.08 Å. B is bonded in a 12-coordinate geometry to six Mg and two equivalent V atoms.