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DOE OSTI2020

Materials Data on MgNiSb by Materials Project

MgNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Sb3- atoms to form MgSb6 octahedra that share corners with six equivalent MgSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, edges with twelve equivalent MgSb6 octahedra, and faces with four equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Sb bond lengths are 3.04 Å. Ni1+ is bonded to four equivalent Sb3- atoms to form NiSb4 tetrahedra that share corners with twelve equivalent MgSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, and faces with four equivalent MgSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–Sb bond lengths are 2.63 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Mg2+ and four equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgNi2Sb by Materials Project

MgNi2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sb atoms. All Mg–Ni bond lengths are 2.67 Å. All Mg–Sb bond lengths are 3.08 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.67 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6NiSb by Materials Project

Mg6NiSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first 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 four equivalent NiMg10Sb2 cuboctahedra, corners with fourteen MgMg8Ni2Sb2 cuboctahedra, edges with two equivalent NiMg10Sb2 cuboctahedra, edges with four equivalent SbMg10Ni2 cuboctahedra, edges with twelve MgMg8Ni2Sb2 cuboctahedra, faces with two equivalent NiMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Ni2 cuboctahedra, and faces with sixteen MgMg8Ni2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.14 Å. There are one shorter (3.03 Å) and one longer (3.12 Å) Mg–Ni bond lengths. Both Mg–Sb bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent NiMg10Sb2 cuboctahedra, corners with fourteen MgMg8Ni2Sb2 cuboctahedra, edges with two equivalent NiMg10Sb2 cuboctahedra, edges with sixteen MgMg8Ni2Sb2 cuboctahedra, faces with two equivalent NiMg10Sb2 cuboctahedra, faces with six equivalent SbMg10Ni2 cuboctahedra, and faces with twelve MgMg8Ni2Sb2 cuboctahedra. There are two shorter (3.07 Å) and four longer (3.09 Å) Mg–Mg bond lengths. Both Mg–Ni bond lengths are 3.08 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 four equivalent SbMg10Ni2 cuboctahedra, corners with fourteen MgMg8Ni2Sb2 cuboctahedra, edges with two equivalent SbMg10Ni2 cuboctahedra, edges with four equivalent NiMg10Sb2 cuboctahedra, edges with twelve MgMg8Ni2Sb2 cuboctahedra, faces with two equivalent NiMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Ni2 cuboctahedra, and faces with sixteen MgMg8Ni2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.16 Å. Both Mg–Ni bond lengths are 3.05 Å. There are one shorter (2.99 Å) and one longer (3.17 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent SbMg10Ni2 cuboctahedra, corners with fourteen MgMg8Ni2Sb2 cuboctahedra, edges with two equivalent SbMg10Ni2 cuboctahedra, edges with sixteen MgMg8Ni2Sb2 cuboctahedra, faces with two equivalent SbMg10Ni2 cuboctahedra, faces with six equivalent NiMg10Sb2 cuboctahedra, and faces with twelve MgMg8Ni2Sb2 cuboctahedra. Both Mg–Sb bond lengths are 3.08 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 twelve MgMg8Ni2Sb2 cuboctahedra, edges with four equivalent SbMg10Ni2 cuboctahedra, edges with fourteen MgMg8Ni2Sb2 cuboctahedra, faces with two equivalent NiMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Ni2 cuboctahedra, and faces with sixteen MgMg8Ni2Sb2 cuboctahedra. Both Ni–Sb bond lengths are 3.06 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 twelve MgMg8Ni2Sb2 cuboctahedra, edges with four equivalent NiMg10Sb2 cuboctahedra, edges with fourteen MgMg8Ni2Sb2 cuboctahedra, faces with two equivalent NiMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Ni2 cuboctahedra, and faces with sixteen MgMg8Ni2Sb2 cuboctahedra.

36 MATERIALS SCIENCE↗