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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg5Bi by Materials Project

Mg5Bi 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 Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with two equivalent BiMg10 cuboctahedra, corners with twenty MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with ten MgMg7Bi3 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.34 Å. Both Mg–Bi bond lengths are 3.34 Å. In the second Mg site, Mg is bonded to seven Mg and three equivalent Bi atoms to form distorted MgMg7Bi3 cuboctahedra that share corners with twenty-two MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with ten MgMg10Bi2 cuboctahedra, a faceface with one BiMg10 cuboctahedra, and faces with fifteen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.31 Å. There are one shorter (3.18 Å) and two longer (3.26 Å) Mg–Bi bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eight equivalent BiMg10 cuboctahedra, corners with fourteen MgMg7Bi3 cuboctahedra, an edgeedge with one BiMg10 cuboctahedra, edges with thirteen MgMg10Bi2 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.34 Å. Both Mg–Bi bond lengths are 3.26 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Bi atom to form distorted MgMg11Bi cuboctahedra that share corners with twenty MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with twelve MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg10 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Bi bond length is 3.29 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eight equivalent BiMg10 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, an edgeedge with one BiMg10 cuboctahedra, edges with fifteen MgMg10Bi2 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. Both Mg–Mg bond lengths are 3.34 Å. Both Mg–Bi bond lengths are 3.30 Å. Bi is bonded to ten Mg atoms to form distorted BiMg10 cuboctahedra that share corners with four equivalent BiMg10 cuboctahedra, corners with eighteen MgMg10Bi2 cuboctahedra, edges with fourteen MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10 cuboctahedra, and faces with fourteen MgMg10Bi2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Bi by Materials Project

Mg5Bi 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 Bi atoms. All Mg–Mg bond lengths are 3.16 Å. Both Mg–Bi bond lengths are 3.23 Å. 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 nine equivalent MgMg9Bi3 cuboctahedra, corners with nine equivalent BiMg12 cuboctahedra, edges with six equivalent MgMg9Bi3 cuboctahedra, faces with three equivalent BiMg12 cuboctahedra, and faces with five equivalent MgMg9Bi3 cuboctahedra. All Mg–Mg bond lengths are 3.36 Å. All Mg–Bi bond lengths are 3.36 Å. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Bi3 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, faces with two equivalent BiMg12 cuboctahedra, and faces with six equivalent MgMg9Bi3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Bi by Materials Project

Mg5Bi crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg12 cuboctahedra, edges with fourteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.27 Å. Both Mg–Bi bond lengths are 3.27 Å. 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 six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are three shorter (3.25 Å) and three longer (3.27 Å) Mg–Mg bond lengths. All Mg–Bi bond lengths are 3.25 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg12 cuboctahedra, edges with fourteen MgMg9Bi3 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.27 Å. Both Mg–Bi bond lengths are 3.27 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg12 cuboctahedra, edges with fourteen MgMg9Bi3 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. Both Mg–Bi bond lengths are 3.27 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Bi bond lengths are 3.25 Å. In the sixth Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are three shorter (3.25 Å) and six longer (3.27 Å) Mg–Mg bond lengths. All Mg–Bi bond lengths are 3.25 Å. In the seventh Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Mg bond lengths are 3.25 Å. All Mg–Bi bond lengths are 3.25 Å. In the eighth Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Bi bond lengths are 3.25 Å. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg10Bi2 cuboctahedra, and faces with twenty MgMg10Bi2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Bi by Materials Project

Mg5Bi 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 BiMg10Bi2 cuboctahedra, edges with ten MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.32 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 eighteen MgMg12 cuboctahedra, edges with four equivalent BiMg10Bi2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent BiMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.35 Å. All Mg–Bi bond lengths are 3.34 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent BiMg10Bi2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.35 Å) Mg–Mg bond lengths. Both Mg–Bi bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with three equivalent BiMg10Bi2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Bi bond lengths are 3.26 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with three equivalent BiMg10Bi2 cuboctahedra, edges with fifteen MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. Both Mg–Bi bond lengths are 3.24 Å. Bi is bonded to ten Mg and two equivalent Bi atoms to form distorted BiMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent BiMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Bi–Bi bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗