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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgBi5 by Materials Project

MgBi5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Bi atoms to form MgBi12 cuboctahedra that share corners with eighteen equivalent BiMg3Bi9 cuboctahedra, edges with six equivalent MgBi12 cuboctahedra, faces with two equivalent MgBi12 cuboctahedra, and faces with six equivalent BiMg3Bi9 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.51 Å) Mg–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to three equivalent Mg and nine Bi atoms to form distorted BiMg3Bi9 cuboctahedra that share corners with nine equivalent MgBi12 cuboctahedra, corners with nine equivalent BiMg3Bi9 cuboctahedra, edges with six equivalent BiMg3Bi9 cuboctahedra, faces with three equivalent MgBi12 cuboctahedra, and faces with five equivalent BiMg3Bi9 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.54 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Mg and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgBi5 by Materials Project

MgBi5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mg is bonded to twelve Bi atoms to form a mixture of edge and corner-sharing MgBi12 cuboctahedra. There are a spread of Mg–Bi bond distances ranging from 3.44–3.56 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted bent 150 degrees geometry to two equivalent Mg and four Bi atoms. There are two shorter (3.39 Å) and two longer (3.63 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a distorted bent 150 degrees geometry to two equivalent Mg and four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.40–3.64 Å. In the third Bi site, Bi is bonded in a 12-coordinate geometry to three equivalent Mg and nine Bi atoms. There are one shorter (3.54 Å) and two longer (3.55 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded in a 12-coordinate geometry to three equivalent Mg and nine Bi atoms. In the fifth Bi site, Bi is bonded in a 12-coordinate geometry to three equivalent Mg and nine Bi atoms.

36 MATERIALS SCIENCE↗