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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg63Si32Bi by Materials Project

Mg63Si32Bi crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si and one Bi atom. There are two shorter (2.72 Å) and two longer (2.83 Å) Mg–Si bond lengths. The Mg–Bi bond length is 3.25 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.76 Å. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.77 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded to four equivalent Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.77 Å. In the fifth Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.76 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.75 Å. In the seventh Mg site, Mg is bonded to four equivalent Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.77 Å. In the eighth Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.75 Å. In the ninth Mg site, Mg is bonded to four equivalent Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.77 Å. In the tenth Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. There are three shorter (2.73 Å) and one longer (2.74 Å) Mg–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the second Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the third Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to seven Mg and one Bi atom. The Si–Bi bond length is 2.84 Å. Bi is bonded in a distorted q6 geometry to six equivalent Mg and four equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg64Si31Bi by Materials Project

Mg64Si31Bi crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four Si atoms to form MgSi4 tetrahedra that share corners with sixteen MgSi3Bi tetrahedra and edges with six MgSi4 tetrahedra. All Mg–Si bond lengths are 2.76 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are three shorter (2.76 Å) and one longer (2.77 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.75–2.77 Å. In the fourth Mg site, Mg is bonded to three equivalent Si and one Bi atom to form MgSi3Bi tetrahedra that share corners with sixteen MgSi4 tetrahedra and edges with six MgSi3Bi tetrahedra. All Mg–Si bond lengths are 2.71 Å. The Mg–Bi bond length is 2.94 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the third Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the fifth Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg64Si32Bi by Materials Project

Mg64Si32Bi crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.76 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.74–2.81 Å. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.74–2.78 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to four Si and one Bi atom. There are one shorter (2.60 Å) and three longer (2.82 Å) Mg–Si bond lengths. The Mg–Bi bond length is 2.97 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to eight Mg atoms. In the third Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. Bi is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗