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DOE OSTI2024

Seawater electrolysis enables Mg(OH) 2 production and CO 2 mineralization

A method for producing one or more hydroxide solids includes providing a catholyte comprising an electrolyte solution; contacting the catholyte with an electroactive mesh cathode to electrolytically generate hydroxide ions, thereby precipitating the one or more hydroxide solid(s); and removing the one or more hydroxide solids from the surface of the mesh where they may deposit.

Chen, Xin↗
DOE OSTI2025

Corrosion of Wrought and LPBF 316H in Molten Eutectic Na-Mg Chloride Salt

This presentation shows experimental work at INL evaluating the corrosion behavior of wrought and laser powder bed fusion (LPBF) 316H stainless steel (SS) in chloride molten salt systems. This evaluation focuses on understanding the relationship between the material’s as-built characteristics and its corrosion performance, the effects of acid cleaning and descaling before corrosion.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Materials Data on Y11Mg76 by Materials Project

Mg76Y11 is alpha-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are forty-one inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.41 Å. There are two shorter (3.45 Å) and one longer (3.46 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.41 Å. There are three shorter (3.46 Å) and one longer (3.54 Å) Mg–Y bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.45 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.55 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.39 Å. There are a spread of Mg–Y bond distances ranging from 3.45–3.56 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.38 Å. There are a spread of Mg–Y bond distances ranging from 3.46–3.57 Å. In the sixth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.40 Å. There are two shorter (3.46 Å) and one longer (3.48 Å) Mg–Y bond lengths. In the seventh Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.40 Å. There are two shorter (3.46 Å) and one longer (3.47 Å) Mg–Y bond lengths. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.44 Å. There are two shorter (3.46 Å) and one longer (3.57 Å) Mg–Y bond lengths. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.44 Å. There are two shorter (3.46 Å) and one longer (3.56 Å) Mg–Y bond lengths. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.44 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.55 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.89–3.43 Å. There are one shorter (3.44 Å) and one longer (3.56 Å) Mg–Y bond lengths. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.42 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.57 Å. In the thirteenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.42 Å. There are a spread of Mg–Y bond distances ranging from 3.45–3.58 Å. In the fourteenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.44 Å. There are two shorter (3.45 Å) and one longer (3.55 Å) Mg–Y bond lengths. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.44 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.55 Å. In the sixteenth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.44 Å. There are one shorter (3.43 Å) and one longer (3.44 Å) Mg–Y bond lengths. In the seventeenth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.39 Å. There are one shorter (3.44 Å) and two longer (3.45 Å) Mg–Y bond lengths. In the eighteenth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.39 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.46 Å. In the nineteenth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.44 Å. There are one shorter (3.43 Å) and one longer (3.46 Å) Mg–Y bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with two equivalent MgYMg11 cuboctahedra, edges with four MgYMg11 cuboctahedra, and faces with three MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.36 Å. In the twenty-first Mg site, Mg is bonded to eleven Mg and one Y atom to form a mixture of distorted edge and corner-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.37 Å. The Mg–Y bond length is 3.20 Å. In the twenty-second Mg site, Mg is bonded to eleven Mg and one Y atom to form distorted MgYMg11 cuboctahedra that share corners with four MgYMg11 cuboctahedra, edges with four MgMg12 cuboctahedra, and faces with two MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.36 Å. The Mg–Y bond length is 3.20 Å. In the twenty-third Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Y atom. There are a spread of Mg–Mg bond distances ranging from 3.27–3.35 Å. The Mg–Y bond length is 3.20 Å. In the twenty-fourth Mg site, Mg is bonded to eleven Mg and one Y atom to form distorted MgYMg11 cuboctahedra that share corners with two MgMg12 cuboctahedra, edges with four MgMg12 cuboctahedra, and a faceface with one MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.37 Å. The Mg–Y bond length is 3.20 Å. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four MgYMg11 cuboctahedra, edges with two equivalent MgYMg11 cuboctahedra, and faces with three MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.36 Å. In the twenty-sixth Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. The Mg–Y bond length is 3.68 Å. In the twenty-seventh Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.37 Å. There are one shorter (3.21 Å) and one longer (3.68 Å) Mg–Y bond lengths. In the twenty-eighth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.36 Å. There are one shorter (3.20 Å) and one longer (3.68 Å) Mg–Y bond lengths. In the twenty-ninth Mg site, Mg is bonded to eleven Mg and one Y atom to form a mixture of distorted edge, face, and corner-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.29–3.36 Å. The Mg–Y bond length is 3.19 Å. In the thirtieth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. There are one shorter (3.34 Å) and one longer (3.35 Å) Mg–Mg bond lengths. There are one shorter (3.23 Å) and one longer (3.67 Å) Mg–Y bond lengths. In the thirty-first Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Y atoms. Both Mg–Mg bond lengths are 3.34 Å. There are one shorter (3.22 Å) and one longer (3.67 Å) Mg–Y bond lengths. In the thirty-second Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. There are one shorter (3.34 Å) and one longer (3.35 Å) Mg–Mg bond lengths. There are one shorter (3.23 Å) and one longer (3.67 Å) Mg–Y bond lengths. In the thirty-third Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. There are one shorter (3.20 Å) and one longer (3.33 Å) Mg–Mg bond lengths. The Mg–Y bond length is 3.67 Å. In the thirty-fourth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. The Mg–Mg bond length is 3.31 Å. There are one shorter (3.23 Å) and one longer (3.66 Å) Mg–Y bond lengths. In the thirty-fifth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. The Mg–Mg bond length is 3.32 Å. There are one shorter (3.22 Å) and one longer (3.66 Å) Mg–Y bond lengths. In the thirty-sixth Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. The Mg–Mg bond length is 3.20 Å. The Mg–Y bond length is 3.67 Å. In the thirty-seventh Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. The Mg–Mg bond length is 3.20 Å. The Mg–Y bond length is 3.66 Å. In the thirty-eighth Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. The Mg–Mg bond length is 3.20 Å. The Mg–Y bond length is 3.65 Å. In the thirty-ninth Mg site, Mg is bonded in a 4-coordinate geometry to nine Mg and one Y atom. The Mg–Y bond length is 3.56 Å. In the fortieth Mg site, Mg is bonded in a 4-coordinate geometry to nine Mg and one Y atom. The Mg–Y bond length is 3.56 Å. In the forty-first Mg site, Mg is bonded in a 4-coordinate geometry to nine Mg and one Y atom. The Mg–Y bond length is 3.57 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to fourteen Mg and two equivalent Y atoms. Both Y–Y bond lengths are 3.63 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to thirteen Mg and three Y atoms. There are one shorter (3.62 Å) and two longer (3.64 Å) Y–Y bond lengths. In the third Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom. In the fourth Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom. In the fifth Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom. In the sixth Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Nb by Materials Project

Mg7Nb crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with twenty-four MgMg10Nb2 cuboctahedra, faces with six equivalent NbMg12 cuboctahedra, and faces with twelve MgMg10Nb2 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the ninth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the tenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the eleventh Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twelfth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the thirteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the fourteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the fifteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the sixteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the seventeenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the eighteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the nineteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twentieth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twenty-first Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twenty-second Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twenty-third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twenty-fourth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twenty-fifth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with twelve equivalent NbMg12 cuboctahedra, edges with twenty-four MgMg10Nb2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7V by Materials Project

Mg7V crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with twenty-four MgMg10V2 cuboctahedra, faces with six equivalent VMg12 cuboctahedra, and faces with twelve MgMg10V2 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the ninth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the tenth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the eleventh Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the twelfth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the thirteenth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the fourteenth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the fifteenth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the sixteenth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the seventeenth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the eighteenth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the nineteenth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the twentieth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the twenty-first Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the twenty-second Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the twenty-third Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the twenty-fourth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the twenty-fifth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. V is bonded to twelve Mg atoms to form VMg12 cuboctahedra that share corners with twelve equivalent VMg12 cuboctahedra, edges with twenty-four MgMg10V2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg7 by Materials Project

Mg7Y is alpha La-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with twenty-four MgY2Mg10 cuboctahedra, faces with six equivalent YMg12 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the ninth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the tenth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the eleventh Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the twelfth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the thirteenth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the fourteenth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the fifteenth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the sixteenth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the seventeenth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the eighteenth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the nineteenth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the twentieth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the twenty-first Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the twenty-second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the twenty-third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the twenty-fourth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the twenty-fifth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with twelve equivalent YMg12 cuboctahedra, edges with twenty-four MgY2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Sc by Materials Project

Mg7Sc is alpha La-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with twenty-four MgMg10Sc2 cuboctahedra, faces with six equivalent ScMg12 cuboctahedra, and faces with twelve MgMg10Sc2 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the ninth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the tenth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the eleventh Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the twelfth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the thirteenth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the fourteenth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the fifteenth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the sixteenth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the seventeenth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the eighteenth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the nineteenth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the twentieth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the twenty-first Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the twenty-second Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the twenty-third Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the twenty-fourth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the twenty-fifth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. Sc is bonded to twelve Mg atoms to form ScMg12 cuboctahedra that share corners with twelve equivalent ScMg12 cuboctahedra, edges with twenty-four MgMg10Sc2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMg149 by Materials Project

Mg149Sm is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgSmMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one SmMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the third Mg site, Mg is bonded to eleven Mg and one Sm atom to form MgSmMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SmMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.35 Å. The Mg–Sm bond length is 3.27 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SmMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.20 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one SmMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SmMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.24 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are three shorter (3.20 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.23 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one SmMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the thirteenth Mg site, Mg is bonded to eleven Mg and one Sm atom to form MgSmMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SmMg12 cuboctahedra, and faces with nineteen MgSmMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.28 Å. The Mg–Sm bond length is 3.27 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SmMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgSmMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgSmMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SmMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.21 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. Sm is bonded to twelve Mg atoms to form SmMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg149Ta by Materials Project

Mg149Ta is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eleven Mg and one Ta atom to form MgMg11Ta cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, a faceface with one TaMg12 cuboctahedra, and faces with nineteen MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.24 Å. The Mg–Ta bond length is 3.10 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one TaMg12 cuboctahedra, corners with seventeen MgMg11Ta cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.26 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are eight shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, an edgeedge with one TaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra. There are two shorter (3.17 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, an edgeedge with one TaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.18 Å) and six longer (3.19 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded to eleven Mg and one Ta atom to form distorted MgMg11Ta cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, a faceface with one TaMg12 cuboctahedra, and faces with nineteen MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.25 Å. The Mg–Ta bond length is 3.09 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, a faceface with one TaMg12 cuboctahedra, and faces with nineteen MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one TaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra. There are three shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one TaMg12 cuboctahedra, corners with seventeen MgMg11Ta cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are four shorter (3.19 Å) and three longer (3.20 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one TaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are one shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are four shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are four shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. Ta is bonded to twelve Mg atoms to form TaMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Pb by Materials Project

Mg16Al12Pb is gamma-brass-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.29 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.17 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, six Al, and one Pb atom. There are one shorter (3.07 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.02–3.10 Å. The Mg–Pb bond length is 3.12 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, six Al, and one Pb atom. There are one shorter (3.06 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.09–3.15 Å. The Mg–Pb bond length is 3.59 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Mg, four Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.08 Å. The Mg–Pb bond length is 3.20 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.27 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to five Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.25 Å. The Mg–Pb bond length is 3.18 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.17 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.19 Å. The Mg–Pb bond length is 3.15 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.17 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.17 Å. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.20 Å. The Mg–Pb bond length is 3.15 Å. In the thirteenth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are one shorter (3.05 Å) and one longer (3.48 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.03–3.17 Å. In the fourteenth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, five Al, and one Pb atom. The Mg–Mg bond length is 3.33 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.24 Å. The Mg–Pb bond length is 3.19 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.25 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to six Mg, four Al, and one Pb atom. There are a spread of Mg–Al bond distances ranging from 2.94–3.10 Å. The Mg–Pb bond length is 3.19 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Mg, three Al, and one Pb atom. There are a spread of Al–Al bond distances ranging from 2.69–2.74 Å. The Al–Pb bond length is 3.01 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. There are a spread of Al–Al bond distances ranging from 2.72–2.75 Å. The Al–Pb bond length is 3.41 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. There are one shorter (2.68 Å) and one longer (2.83 Å) Al–Al bond lengths. The Al–Pb bond length is 3.08 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.80 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.81 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.73 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. The Al–Pb bond length is 3.09 Å. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg, three Al, and one Pb atom. The Al–Pb bond length is 3.41 Å. Pb is bonded in a 10-coordinate geometry to eight Mg and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Au by Materials Project

Mg16AuAl12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.28 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.29 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.14 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Au, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.22 Å. The Mg–Au bond length is 3.03 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.35 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Au, and six Al atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Mg–Mg bond lengths. The Mg–Au bond length is 3.01 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.10 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Au, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.28 Å. The Mg–Au bond length is 3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.10 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.26 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Au, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.16 Å. The Mg–Au bond length is 2.84 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.22 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.15 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to seven Mg, one Au, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.20 Å. The Mg–Au bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and five Al atoms. Both Mg–Mg bond lengths are 3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.07 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. The Mg–Mg bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.12 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, one Au, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.13 Å. The Mg–Au bond length is 3.10 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.25 Å. In the thirteenth Mg site, Mg is bonded in a 10-coordinate geometry to two Mg and seven Al atoms. There are a spread of Mg–Al bond distances ranging from 3.05–3.37 Å. In the fourteenth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Au, and five Al atoms. The Mg–Au bond length is 2.87 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.20 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.28 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.26 Å. In the sixteenth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg, one Au, and five Al atoms. The Mg–Au bond length is 3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.08 Å. Au is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Au–Al bond distances ranging from 2.70–2.75 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to seven Mg, one Au, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.73 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.66 Å) and one longer (2.70 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 1-coordinate geometry to six Mg, one Au, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. The Al–Al bond length is 2.75 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.71 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 1-coordinate geometry to seven Mg, one Au, and three Al atoms. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Cl by Materials Project

Mg16Al12Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.21 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.28 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.12 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to five Mg, six Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.39 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.18 Å. The Mg–Cl bond length is 2.96 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.17 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, four Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.97–2.99 Å. The Mg–Cl bond length is 2.69 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.31 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.20 Å. In the eighth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. There are one shorter (3.06 Å) and one longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.99–3.35 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, five Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.22 Å. The Mg–Cl bond length is 3.12 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are two shorter (3.11 Å) and one longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.07 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.29 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.11 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, five Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.97–3.23 Å. The Mg–Cl bond length is 3.07 Å. In the thirteenth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.28 Å. In the fourteenth Mg site, Mg is bonded in a 2-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.86–3.21 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.33 Å. In the sixteenth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg, four Al, and one Cl atom. There are a spread of Mg–Al bond distances ranging from 2.96–3.01 Å. The Mg–Cl bond length is 2.72 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.81 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to five Mg and three Al atoms. There are one shorter (2.71 Å) and one longer (2.72 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.74 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.66 Å) and one longer (2.74 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.81 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.82 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.67 Å) and one longer (2.71 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eleventh Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Cl is bonded in a 3-coordinate geometry to five Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12I by Materials Project

Mg16Al12I is beta Plutonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two Mg, six Al, and one I atom. Both Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.11 Å. The Mg–I bond length is 3.11 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.37 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.04 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.19 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.17 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, four Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.03 Å. The Mg–I bond length is 3.05 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.34 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.10–3.49 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. The Mg–I bond length is 3.32 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and eight Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.46 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.43 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.30 Å. The Mg–I bond length is 3.14 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.29 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.18 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.08–3.24 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.30 Å. The Mg–I bond length is 3.12 Å. In the thirteenth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.31 Å. In the fourteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Mg, five Al, and one I atom. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. The Mg–I bond length is 3.36 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.93–3.35 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Mg, four Al, and one I atom. There are a spread of Mg–Al bond distances ranging from 2.91–3.00 Å. The Mg–I bond length is 3.08 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Mg, three Al, and one I atom. All Al–Al bond lengths are 2.72 Å. The Al–I bond length is 3.15 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.76 Å) and one longer (2.80 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.77 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.75 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one I atom. There are one shorter (2.66 Å) and one longer (2.81 Å) Al–Al bond lengths. The Al–I bond length is 3.40 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.87 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.87 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one I atom. The Al–I bond length is 3.38 Å. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to eight Mg and three Al atoms. I is bonded in a 12-coordinate geometry to seven Mg and three Al atoms.

36 MATERIALS SCIENCE↗