Materials Data on Nd(Mg10Ni)2 by Materials Project

Abstract

Nd(Mg10Ni)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Nd, and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 2.98–3.41 Å. The Mg–Nd bond length is 3.54 Å. The Mg–Ni bond length is 3.00 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Ni atoms. There are two shorter (2.97 Å) and two longer (3.08 Å) Mg–Mg bond lengths. Both Mg–Ni bond lengths are 2.80 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to twelve Mg and two equivalent Nd atoms. There are four shorter (3.39 Å) and four longer (3.40 Å) Mg–Mg bond lengths. Both Mg–Nd bond lengths are 3.43 Å. In the fourth Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Ni atoms. All Mg–Mg bond lengths are 3.12 Å. Both Mg–Ni bond lengths are 2.81 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Nd, and one Ni atom to form distorted MgNdMg10Ni cuboctahedra that share corners with fourteen equivalent MgNdMg10Ni cuboctahedra, an edgeedge with one MgNdMg10Ni cuboctahedra, edges with three equivalent NiMg12 cuboctahedra, a faceface with one NiMg12 cuboctahedra, and faces with eight equivalent MgNdMg10Ni cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.17 Å. The Mg–Nd bond length is 3.53 Å. The Mg–Ni bond length is 3.05 Å. Nd is bonded in a 4-coordinate geometry to sixteen Mg atoms. Ni is bonded to twelve Mg atoms to form NiMg12 cuboctahedra that share corners with six equivalent NiMg12 cuboctahedra, edges with twelve equivalent MgNdMg10Ni cuboctahedra, and faces with four equivalent MgNdMg10Ni cuboctahedra.