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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3Bi2 by Materials Project

Mg3Bi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Bi atoms to form distorted MgBi4 tetrahedra that share corners with six equivalent MgBi6 octahedra, corners with six equivalent MgBi4 tetrahedra, edges with three equivalent MgBi6 octahedra, and edges with three equivalent MgBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–59°. There are three shorter (2.95 Å) and one longer (3.04 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to six equivalent Bi atoms to form MgBi6 octahedra that share corners with twelve equivalent MgBi4 tetrahedra, edges with six equivalent MgBi6 octahedra, and edges with six equivalent MgBi4 tetrahedra. All Mg–Bi bond lengths are 3.18 Å. Bi is bonded to seven Mg atoms to form a mixture of distorted corner and edge-sharing BiMg7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgBi by Materials Project

MgBi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.09–3.51 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.16–3.33 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.20–3.36 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven Mg atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Mg and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.38 Å. In the third Bi site, Bi is bonded in a 7-coordinate geometry to seven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgBi by Materials Project

MgBi crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.14–3.26 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.10–3.40 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Mg atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Mg atoms.

36 MATERIALS SCIENCE↗