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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Materials Data on Mg6FeSb by Materials Project

Mg6FeSb is beta Cu3Ti-derived structured and 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 in a 12-coordinate geometry to eight Mg, two equivalent Fe, and two equivalent Sb atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.23 Å. There are one shorter (3.04 Å) and one longer (3.09 Å) Mg–Fe bond lengths. Both Mg–Sb bond lengths are 3.08 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent FeMg10Sb2 cuboctahedra, corners with six equivalent MgMg10Fe2 cuboctahedra, edges with two equivalent FeMg10Sb2 cuboctahedra, edges with four equivalent MgMg10Sb2 cuboctahedra, faces with two equivalent FeMg10Sb2 cuboctahedra, faces with four MgMg10Fe2 cuboctahedra, and faces with six equivalent SbMg10Fe2 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.04 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, two equivalent Fe, and two equivalent Sb atoms. There are one shorter (3.04 Å) and one longer (3.09 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 2.96 Å. There are one shorter (2.89 Å) and one longer (3.23 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 SbMg10Fe2 cuboctahedra, corners with six equivalent MgMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Fe2 cuboctahedra, edges with four equivalent MgMg10Fe2 cuboctahedra, faces with two equivalent SbMg10Fe2 cuboctahedra, faces with four MgMg10Fe2 cuboctahedra, and faces with six equivalent FeMg10Sb2 cuboctahedra. Both Mg–Sb bond lengths are 3.13 Å. Fe is bonded to ten Mg and two equivalent Sb atoms to form FeMg10Sb2 cuboctahedra that share corners with four equivalent MgMg10Fe2 cuboctahedra, corners with six equivalent FeMg10Sb2 cuboctahedra, edges with two equivalent MgMg10Fe2 cuboctahedra, edges with four equivalent SbMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Fe2 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. Both Fe–Sb bond lengths are 2.93 Å. Sb is bonded to ten Mg and two equivalent Fe atoms to form SbMg10Fe2 cuboctahedra that share corners with four equivalent MgMg10Sb2 cuboctahedra, corners with six equivalent SbMg10Fe2 cuboctahedra, edges with two equivalent MgMg10Sb2 cuboctahedra, edges with four equivalent FeMg10Sb2 cuboctahedra, faces with two equivalent FeMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Fe2 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg14FeSb by Materials Project

Mg14FeSb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent SbMg12 cuboctahedra, corners with six equivalent MgMg10Fe2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with sixteen MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with sixteen MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. Both Mg–Fe bond lengths are 3.14 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Sb atoms. There are two shorter (3.14 Å) and four longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.14 Å. In the third Mg site, Mg is bonded to ten Mg, one Fe, and one Sb atom to form distorted MgMg10FeSb cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with two equivalent SbMg12 cuboctahedra, edges with ten MgMg10Fe2 cuboctahedra, a faceface with one FeMg12 cuboctahedra, a faceface with one SbMg12 cuboctahedra, and faces with thirteen MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.21 Å. The Mg–Fe bond length is 3.00 Å. The Mg–Sb bond length is 3.23 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg10Fe2 cuboctahedra, faces with three equivalent FeMg12 cuboctahedra, faces with three equivalent SbMg12 cuboctahedra, and faces with eleven MgMg10Fe2 cuboctahedra. Fe is bonded to twelve Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, edges with eighteen MgMg10Fe2 cuboctahedra, faces with two equivalent SbMg12 cuboctahedra, and faces with eighteen MgMg10Fe2 cuboctahedra. Sb is bonded to twelve Mg atoms to form SbMg12 cuboctahedra that share corners with six equivalent SbMg12 cuboctahedra, corners with twelve equivalent MgMg10Fe2 cuboctahedra, edges with twelve equivalent MgMg10FeSb cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗