Materials Data on BaMg14Ni by Materials Project

Abstract

BaMg14Ni crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra, corners with twelve equivalent MgMg10Ni2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.23 Å) and six longer (3.47 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with six equivalent MgMg10Ni2 cuboctahedra, edges with two equivalent NiMg12 cuboctahedra, edges with eight MgMg10Ni2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with six MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.35 Å. Both Mg–Ni bond lengths are 3.23 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.14 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to one Ba, four Mg, and one Ni atom. Both Mg–Mg bond lengths are 3.27 Å. The Mg–Ni bond length is 2.95 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six equivalent MgMg10Ni2 cuboctahedra, faces with three equivalent BaMg12 cuboctahedra, faces with three equivalent NiMg12 cuboctahedra, and faces with five MgMg10Ni2 cuboctahedra. Ni is bonded to twelve Mg atoms to form NiMg12 cuboctahedra that share corners with six equivalent NiMg12 cuboctahedra, edges with six equivalent MgMg10Ni2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with twelve MgMg10Ni2 cuboctahedra.