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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3Sb by Materials Project

Mg3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to four equivalent Mg and four equivalent Sb atoms to form a mixture of distorted edge, face, and corner-sharing MgMg4Sb4 tetrahedra. All Mg–Sb bond lengths are 3.16 Å. Sb is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Sb by Materials Project

Mg3Sb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted square co-planar geometry to eight equivalent Mg and four equivalent Sb atoms. All Mg–Mg bond lengths are 3.24 Å. All Mg–Sb bond lengths are 3.11 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 twelve equivalent MgMg8Sb4 cuboctahedra, edges with eight equivalent MgMg8Sb4 cuboctahedra, edges with eight equivalent SbMg12 cuboctahedra, faces with four equivalent SbMg12 cuboctahedra, and faces with ten equivalent MgMg8Sb4 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. All Mg–Sb bond lengths are 3.24 Å. Sb is bonded to twelve Mg atoms to form SbMg12 cuboctahedra that share corners with four equivalent SbMg12 cuboctahedra, edges with eight equivalent SbMg12 cuboctahedra, edges with sixteen equivalent MgMg8Sb4 cuboctahedra, faces with four equivalent SbMg12 cuboctahedra, and faces with eight equivalent MgMg8Sb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Sb by Materials Project

Mg3Sb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent SbMg6 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SbMg6 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.34 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Mg and three equivalent Sb atoms to form distorted MgMg3Sb3 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg3Sb3 cuboctahedra. All Mg–Sb bond lengths are 3.21 Å. Sb is bonded to six equivalent Mg atoms to form distorted SbMg6 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent SbMg6 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Sb by Materials Project

Mg3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Sb atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with twelve equivalent MgMg8Sb4 cuboctahedra, edges with eight equivalent SbMg12 cuboctahedra, edges with sixteen equivalent MgMg8Sb4 cuboctahedra, faces with four equivalent SbMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Sb4 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. All Mg–Sb bond lengths are 3.20 Å. Sb is bonded to twelve equivalent Mg atoms to form SbMg12 cuboctahedra that share corners with twelve equivalent SbMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Sb4 cuboctahedra, faces with six equivalent SbMg12 cuboctahedra, and faces with twelve equivalent MgMg8Sb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Sb by Materials Project

Mg3Sb crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing MgSb4 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.23 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded to three equivalent Sb atoms to form a mixture of distorted edge and corner-sharing MgSb3 cuboctahedra. There are one shorter (3.16 Å) and two longer (3.22 Å) Mg–Sb bond lengths. Sb is bonded to ten Mg atoms to form a mixture of distorted edge, corner, and face-sharing SbMg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Sb by Materials Project

Mg3Sb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Sb atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with four equivalent SbMg12 cuboctahedra, corners with fourteen MgMg8Sb4 cuboctahedra, edges with six equivalent SbMg12 cuboctahedra, edges with twelve MgMg8Sb4 cuboctahedra, faces with four equivalent SbMg12 cuboctahedra, and faces with sixteen MgMg8Sb4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.25 Å. There are two shorter (3.13 Å) and two longer (3.28 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Sb atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with four equivalent SbMg12 cuboctahedra, corners with fourteen MgMg8Sb4 cuboctahedra, edges with six equivalent SbMg12 cuboctahedra, edges with twelve equivalent MgMg8Sb4 cuboctahedra, faces with four equivalent SbMg12 cuboctahedra, and faces with sixteen MgMg8Sb4 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.28 Å) Mg–Sb bond lengths. Sb is bonded to twelve Mg atoms to form SbMg12 cuboctahedra that share corners with six equivalent SbMg12 cuboctahedra, corners with twelve MgMg8Sb4 cuboctahedra, edges with eighteen MgMg8Sb4 cuboctahedra, faces with eight equivalent SbMg12 cuboctahedra, and faces with twelve MgMg8Sb4 cuboctahedra.

36 MATERIALS SCIENCE↗