Materials Data on Mg14NiSb by Materials Project

Mg14NiSb 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 four equivalent SbMg10Ni2 cuboctahedra, corners with twenty-two MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent NiMg10Sb2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.21 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent NiMg10Sb2 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with two equivalent SbMg10Ni2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.26 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ni, and two equivalent Sb atoms to form distorted MgMg8Ni2Sb2 cuboctahedra that share corners with twenty MgMg12 cuboctahedra, edges with two equivalent NiMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Ni2 cuboctahedra, edges with ten MgMg8Ni2Sb2 cuboctahedra, faces with two equivalent NiMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Ni2 cuboctahedra, and faces with twelve MgMg8Ni2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.17 Å. There are one shorter (3.09 Å) and one longer (3.16 Å) Mg–Ni bond lengths. There are one shorter (3.06 Å) and one longer (3.18 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent NiMg10Sb2 cuboctahedra, corners with four equivalent SbMg10Ni2 cuboctahedra, corners with twelve MgMg8Ni2Sb2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.24 Å. In the fifth Mg site, Mg is bonded to six Mg, one Ni, and one Sb atom to form distorted MgMg6NiSb cuboctahedra that share a cornercorner with one SbMg10Ni2 cuboctahedra, corners with two equivalent NiMg10Sb2 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, an edgeedge with one NiMg10Sb2 cuboctahedra, an edgeedge with one SbMg10Ni2 cuboctahedra, edges with eight MgMg12 cuboctahedra, a faceface with one SbMg10Ni2 cuboctahedra, and faces with eleven MgMg12 cuboctahedra. There are one shorter (3.11 Å) and one longer (3.15 Å) Mg–Mg bond lengths. The Mg–Ni bond length is 3.01 Å. The Mg–Sb bond length is 3.07 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ni atom. Both Mg–Mg bond lengths are 3.15 Å. The Mg–Ni bond length is 3.02 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Sb atom to form distorted MgMg11Sb cuboctahedra that share corners with fourteen MgMg11Sb cuboctahedra, edges with two equivalent SbMg10Ni2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one SbMg10Ni2 cuboctahedra, faces with three equivalent NiMg10Sb2 cuboctahedra, and faces with ten MgMg12 cuboctahedra. The Mg–Sb bond length is 3.17 Å. Ni is bonded to ten Mg and two equivalent Sb atoms to form NiMg10Sb2 cuboctahedra that share corners with six equivalent NiMg10Sb2 cuboctahedra, corners with twenty MgMg12 cuboctahedra, edges with two equivalent SbMg10Ni2 cuboctahedra, edges with eight MgMg8Ni2Sb2 cuboctahedra, faces with two equivalent SbMg10Ni2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Ni–Sb bond lengths are 3.15 Å. Sb is bonded to ten Mg and two equivalent Ni atoms to form SbMg10Ni2 cuboctahedra that share corners with six equivalent SbMg10Ni2 cuboctahedra, corners with sixteen MgMg12 cuboctahedra, edges with two equivalent NiMg10Sb2 cuboctahedra, edges with twelve MgMg8Ni2Sb2 cuboctahedra, faces with two equivalent NiMg10Sb2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra.