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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3Bi by Materials Project

Mg3Bi 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 eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent BiMg10Bi2 cuboctahedra, corners with fourteen equivalent MgMg8Bi4 cuboctahedra, edges with four equivalent BiMg10Bi2 cuboctahedra, edges with fourteen MgMg8Bi4 cuboctahedra, faces with six equivalent BiMg10Bi2 cuboctahedra, and faces with fourteen MgMg8Bi4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.30 Å. There are two shorter (3.30 Å) and two longer (3.32 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with eighteen equivalent MgMg9Bi3 cuboctahedra, edges with six equivalent BiMg10Bi2 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with six equivalent BiMg10Bi2 cuboctahedra, and faces with fourteen MgMg8Bi4 cuboctahedra. There are two shorter (3.29 Å) and four longer (3.31 Å) Mg–Mg bond lengths. There are one shorter (3.25 Å) and two longer (3.30 Å) Mg–Bi bond lengths. Bi is bonded to ten Mg and two equivalent Bi atoms to form distorted BiMg10Bi2 cuboctahedra that share corners with four equivalent MgMg8Bi4 cuboctahedra, corners with fourteen equivalent BiMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Bi2 cuboctahedra, edges with sixteen MgMg8Bi4 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg8Bi4 cuboctahedra. Both Bi–Bi bond lengths are 3.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Bi by Materials Project

Mg3Bi 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 to eight equivalent Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent MgMg8Bi4 cuboctahedra, corners with eight equivalent BiMg12 cuboctahedra, edges with twenty-four MgMg8Bi4 cuboctahedra, faces with six equivalent BiMg12 cuboctahedra, and faces with twelve MgMg8Bi4 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. All Mg–Bi bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with twelve equivalent MgMg8Bi4 cuboctahedra, edges with eight equivalent BiMg12 cuboctahedra, edges with sixteen MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with fourteen MgMg8Bi4 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. All Mg–Bi bond lengths are 3.28 Å. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with eight equivalent MgMg8Bi4 cuboctahedra, edges with eight equivalent BiMg12 cuboctahedra, edges with sixteen equivalent MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with fourteen MgMg8Bi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Bi by Materials Project

Mg3Bi 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 Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with twelve equivalent MgMg8Bi4 cuboctahedra, edges with eight equivalent BiMg12 cuboctahedra, edges with sixteen equivalent MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Bi4 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. All Mg–Bi bond lengths are 3.27 Å. Bi is bonded to twelve equivalent Mg atoms to form BiMg12 cuboctahedra that share corners with twelve equivalent BiMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Bi4 cuboctahedra, faces with six equivalent BiMg12 cuboctahedra, and faces with twelve equivalent MgMg8Bi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Bi by Materials Project

Mg3Bi is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with fourteen equivalent MgMg8Bi4 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg8Bi4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.40 Å. There are two shorter (3.28 Å) and two longer (3.31 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with fourteen MgMg8Bi4 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg8Bi4 cuboctahedra. There are one shorter (3.17 Å) and one longer (3.40 Å) Mg–Mg bond lengths. There are two shorter (3.28 Å) and two longer (3.31 Å) Mg–Bi bond lengths. In the third Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with fourteen MgMg8Bi4 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg8Bi4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.40 Å. There are two shorter (3.28 Å) and two longer (3.31 Å) Mg–Bi bond lengths. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve equivalent MgMg8Bi4 cuboctahedra, edges with eighteen MgMg8Bi4 cuboctahedra, faces with eight equivalent BiMg12 cuboctahedra, and faces with twelve MgMg8Bi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Bi by Materials Project

Mg3Bi 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 3.22 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Bi atoms. All Mg–Bi bond lengths are 3.22 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗