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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg5Sb by Materials Project

Mg5Sb crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with eighteen equivalent MgMg10Sb2 cuboctahedra, edges with four equivalent SbMg12 cuboctahedra, edges with fourteen MgMg10Sb2 cuboctahedra, faces with four equivalent SbMg12 cuboctahedra, and faces with sixteen MgMg10Sb2 cuboctahedra. There are six shorter (3.20 Å) and four longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sb atoms to form distorted MgMg9Sb3 cuboctahedra that share corners with six equivalent SbMg12 cuboctahedra, corners with twelve equivalent MgMg9Sb3 cuboctahedra, edges with eighteen MgMg10Sb2 cuboctahedra, faces with four equivalent SbMg12 cuboctahedra, and faces with sixteen MgMg10Sb2 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. All Mg–Sb bond lengths are 3.21 Å. Sb is bonded to twelve Mg atoms to form SbMg12 cuboctahedra that share corners with six equivalent SbMg12 cuboctahedra, corners with twelve equivalent MgMg9Sb3 cuboctahedra, edges with six equivalent SbMg12 cuboctahedra, edges with twelve equivalent MgMg10Sb2 cuboctahedra, and faces with twenty MgMg10Sb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Sb by Materials Project

Mg5Sb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to four equivalent Mg and two equivalent Sb atoms. All Mg–Mg bond lengths are 3.13 Å. Both Mg–Sb bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sb atoms to form distorted MgMg9Sb3 cuboctahedra that share corners with nine equivalent MgMg9Sb3 cuboctahedra, corners with nine equivalent SbMg12 cuboctahedra, edges with six equivalent MgMg9Sb3 cuboctahedra, faces with three equivalent SbMg12 cuboctahedra, and faces with five equivalent MgMg9Sb3 cuboctahedra. All Mg–Mg bond lengths are 3.29 Å. All Mg–Sb bond lengths are 3.29 Å. Sb is bonded to twelve Mg atoms to form SbMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Sb3 cuboctahedra, edges with six equivalent SbMg12 cuboctahedra, faces with two equivalent SbMg12 cuboctahedra, and faces with six equivalent MgMg9Sb3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Sb by Materials Project

Mg5Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent SbMg10 cuboctahedra, edges with ten MgMg8Sb4 cuboctahedra, faces with two equivalent SbMg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.26 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sb atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with four equivalent SbMg10 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent SbMg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.26 Å. All Mg–Sb bond lengths are 3.25 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with twenty-two MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with six equivalent SbMg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.25 Å) and two longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.22 Å. In the fourth Mg site, Mg is bonded to eight Mg and two equivalent Sb atoms to form distorted MgMg8Sb2 cuboctahedra that share corners with six equivalent SbMg10 cuboctahedra, corners with sixteen MgMg10Sb2 cuboctahedra, edges with three equivalent SbMg10 cuboctahedra, edges with nine MgMg8Sb4 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Sb bond lengths are 3.17 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with eight equivalent SbMg10 cuboctahedra, corners with fourteen MgMg8Sb2 cuboctahedra, an edgeedge with one SbMg10 cuboctahedra, edges with thirteen MgMg8Sb2 cuboctahedra, faces with two equivalent SbMg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. Both Mg–Sb bond lengths are 3.20 Å. Sb is bonded to ten Mg atoms to form distorted SbMg10 cuboctahedra that share corners with four equivalent SbMg10 cuboctahedra, corners with eighteen MgMg8Sb4 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with four equivalent SbMg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Sb by Materials Project

Mg5Sb crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with two equivalent SbMg10 cuboctahedra, corners with twenty MgMg10Sb2 cuboctahedra, edges with four equivalent SbMg10 cuboctahedra, edges with nine MgMg5Sb3 cuboctahedra, faces with three equivalent SbMg10 cuboctahedra, and faces with sixteen MgMg10Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.26 Å. Both Mg–Sb bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to five Mg and three equivalent Sb atoms to form distorted MgMg5Sb3 cuboctahedra that share corners with two equivalent SbMg10 cuboctahedra, corners with nineteen MgMg10Sb2 cuboctahedra, edges with three equivalent SbMg10 cuboctahedra, edges with thirteen MgMg10Sb2 cuboctahedra, and faces with nine MgMg10Sb2 cuboctahedra. There are two shorter (3.19 Å) and one longer (3.23 Å) Mg–Mg bond lengths. There are one shorter (3.15 Å) and two longer (3.21 Å) Mg–Sb bond lengths. In the third Mg site, Mg is bonded to six Mg and two equivalent Sb atoms to form distorted MgMg6Sb2 cuboctahedra that share corners with seven equivalent SbMg10 cuboctahedra, corners with fourteen MgMg10Sb2 cuboctahedra, an edgeedge with one SbMg10 cuboctahedra, edges with thirteen MgMg10Sb2 cuboctahedra, and faces with eleven MgMg10Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.24 Å. Both Mg–Sb bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Sb atom to form distorted MgMg11Sb cuboctahedra that share corners with twenty-one MgMg10Sb2 cuboctahedra, edges with four equivalent SbMg10 cuboctahedra, edges with fifteen MgMg10Sb2 cuboctahedra, faces with four equivalent SbMg10 cuboctahedra, and faces with ten MgMg10Sb2 cuboctahedra. There are two shorter (3.21 Å) and two longer (3.26 Å) Mg–Mg bond lengths. The Mg–Sb bond length is 3.23 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with eight equivalent SbMg10 cuboctahedra, corners with fourteen MgMg5Sb3 cuboctahedra, an edgeedge with one SbMg10 cuboctahedra, edges with twelve MgMg10Sb2 cuboctahedra, faces with three equivalent SbMg10 cuboctahedra, and faces with sixteen MgMg10Sb2 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. Both Mg–Sb bond lengths are 3.24 Å. Sb is bonded to ten Mg atoms to form distorted SbMg10 cuboctahedra that share corners with four equivalent SbMg10 cuboctahedra, corners with nineteen MgMg10Sb2 cuboctahedra, edges with thirteen MgMg10Sb2 cuboctahedra, faces with two equivalent SbMg10 cuboctahedra, and faces with ten MgMg10Sb2 cuboctahedra.

36 MATERIALS SCIENCE↗