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DOE OSTI2020

Materials Data on Mg16Al12Cd by Materials Project

Mg16CdAl12 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Cd, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.17 Å. The Mg–Cd bond length is 3.56 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.16 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Cd, and twelve Al atoms. All Mg–Mg bond lengths are 3.16 Å. The Mg–Cd bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 3.20–3.23 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Cd, and five Al atoms. There are two shorter (3.15 Å) and two longer (3.19 Å) Mg–Mg bond lengths. The Mg–Cd bond length is 3.02 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.22 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.16 Å. Cd is bonded in a 10-coordinate geometry to seven Mg and six equivalent Al atoms. All Cd–Al bond lengths are 3.10 Å. There are three 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 one shorter (2.70 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Cd, and three Al atoms. There are one shorter (2.73 Å) and one longer (2.78 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg14AlO16 by Materials Project

CaMg14AlO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ca–O bond distances ranging from 2.17–2.38 Å. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.30 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.20 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.15 Å) and four longer (2.17 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.12–2.22 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–O bond distances ranging from 1.92–2.17 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O site, O is bonded to one Ca and five Mg atoms to form OCaMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to one Ca and five Mg atoms to form OCaMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.17 Å. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O site, O is bonded to four Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to two equivalent Ca and four Mg atoms to form OCa2Mg4 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to one Ca, four Mg, and one Al atom to form OCaMg4Al octahedra that share corners with six OCaMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCaMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCaMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.12 Å) and two longer (2.17 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCeMg14 by Materials Project

SrMg14Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Ce atoms to form SrCe2Mg10 cuboctahedra that share corners with four equivalent MgMg10 cuboctahedra, corners with six equivalent SrCe2Mg10 cuboctahedra, edges with two equivalent CeSr2Mg10 cuboctahedra, faces with two equivalent MgMg10 cuboctahedra, and faces with two equivalent CeSr2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.27–3.45 Å. Both Sr–Ce bond lengths are 3.53 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg atoms to form distorted MgMg10 cuboctahedra that share corners with four equivalent SrCe2Mg10 cuboctahedra, corners with four equivalent MgMg10 cuboctahedra, edges with two equivalent MgMg10 cuboctahedra, faces with two equivalent MgMg10 cuboctahedra, and faces with two equivalent CeSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.34 Å. In the second Mg site, Mg is bonded to ten Mg atoms to form distorted MgMg10 cuboctahedra that share corners with four equivalent MgMg10 cuboctahedra, corners with four equivalent CeSr2Mg10 cuboctahedra, edges with two equivalent MgMg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, and faces with two equivalent MgMg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.31 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.39 Å. There are one shorter (3.25 Å) and one longer (3.36 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.56 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Sr, nine Mg, and one Ce atom. There are a spread of Mg–Mg bond distances ranging from 3.23–3.45 Å. The Mg–Ce bond length is 3.39 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and one Ce atom. The Mg–Ce bond length is 3.33 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Sr and nine Mg atoms. Ce is bonded to two equivalent Sr and ten Mg atoms to form CeSr2Mg10 cuboctahedra that share corners with four equivalent MgMg10 cuboctahedra, corners with six equivalent CeSr2Mg10 cuboctahedra, edges with two equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, and faces with two equivalent MgMg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14AlFeO16 by Materials Project

Mg14FeAlO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.24 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (2.12 Å) and three longer (2.13 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 2.12–2.43 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–O bond distances ranging from 1.84–2.12 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.10 Å) and two longer (2.12 Å) O–Mg bond lengths. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O site, O is bonded to four Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to four Mg and two equivalent Fe atoms to form OMg4Fe2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Fe2 octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to four Mg, one Fe, and one Al atom to form distorted OMg4AlFe octahedra that share corners with six OMg4AlFe octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlFe octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlFe octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. Both O–Mg bond lengths are 2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Si by Materials Project

Mg14CeSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent SiMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with sixteen MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.26 Å. Both Mg–Ce bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with sixteen MgMg10Si2 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.23 Å. Both Mg–Si bond lengths are 3.18 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent SiMg12 cuboctahedra, corners with fourteen MgMg10Si2 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with sixteen MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are two shorter (3.16 Å) and four longer (3.23 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg, one Ce, and one Si atom to form distorted MgCeMg10Si cuboctahedra that share corners with eighteen MgCeMg10Si cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with fourteen MgCe2Mg10 cuboctahedra, a faceface with one CeMg12 cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. The Mg–Ce bond length is 3.23 Å. The Mg–Si bond length is 3.12 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Ce, and one Si atom to form distorted MgCeMg10Si cuboctahedra that share corners with eighteen MgCeMg10Si cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with fourteen MgCe2Mg10 cuboctahedra, a faceface with one CeMg12 cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. The Mg–Ce bond length is 3.23 Å. The Mg–Si bond length is 3.12 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCeMg10Si cuboctahedra, edges with eighteen MgCe2Mg10 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, faces with three equivalent SiMg12 cuboctahedra, and faces with fourteen MgCe2Mg10 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgMg10Si2 cuboctahedra, edges with eighteen MgCe2Mg10 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. Si is bonded to twelve Mg atoms to form SiMg12 cuboctahedra that share corners with six equivalent SiMg12 cuboctahedra, corners with twelve MgCe2Mg10 cuboctahedra, edges with eighteen MgCeMg10Si cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eighteen MgMg10Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na14Mg9(P2O7)8 by Materials Project

Na14Mg9(P2O7)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.93 Å. In the third Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.48 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.94 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.78 Å. In the sixth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.49 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mg–O bond distances ranging from 2.00–2.27 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 1.99–2.26 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mg–O bond distances ranging from 2.03–2.27 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.69 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two MgO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two MgO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three MgO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two MgO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.52–1.69 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two MgO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–68°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Mg, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Mg, and one P atom. In the third O site, O is bonded to three Na and one P atom to form a mixture of distorted edge and corner-sharing ONa3P tetrahedra. In the fourth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Na, one Mg, and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na and two P atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na and two P atoms. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Mg, and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Mg, and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifteenth O site, O is bonded in a distorted trigonal pyramidal geometry to two Na, one Mg, and one P atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Na, two Mg, and one P atom. In the seventeenth O site, O is bonded to three Na, one Mg, and one P atom to form distorted ONa3MgP trigonal bipyramids that share a cornercorner with one ONa3P tetrahedra and an edgeedge with one ONa3MgP trigonal bipyramid. In the eighteenth O site, O is bonded to three Na, one Mg, and one P atom to form distorted ONa3MgP trigonal bipyramids that share a cornercorner with one ONa3P tetrahedra, an edgeedge with one ONa3P tetrahedra, and an edgeedge with one ONa3MgP trigonal bipyramid. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Mg, and one P atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Mg, and one P atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Na, two Mg, and one P atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two Na, one Mg, and one P atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Na, two Mg, and one P atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Na, two Mg, and one P atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two Mg and one P atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Mg, and one P atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two Na, one Mg, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16TaAl12 by Materials Project

Mg16TaAl12 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Ta, and twelve Al atoms. All Mg–Mg bond lengths are 3.12 Å. The Mg–Ta bond length is 3.02 Å. There are a spread of Mg–Al bond distances ranging from 3.15–3.23 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.02 Å) and one longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.08–3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Ta, and five Al atoms. There are four shorter (3.12 Å) and two longer (3.17 Å) Mg–Mg bond lengths. The Mg–Ta bond length is 3.03 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.09 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Ta, and five Al atoms. There are two shorter (3.11 Å) and two longer (3.13 Å) Mg–Mg bond lengths. The Mg–Ta bond length is 3.56 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.18 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. Ta is bonded in a 10-coordinate geometry to seven Mg and six equivalent Al atoms. All Ta–Al bond lengths are 2.96 Å. There are three 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 one shorter (2.72 Å) and two longer (2.78 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.73 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Ta, and three Al atoms. There are one shorter (2.63 Å) and one longer (2.67 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg14AlO16 by Materials Project

BaMg14AlO16 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba is bonded to six O atoms to form BaO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ba–O bond distances ranging from 2.28–2.52 Å. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.30 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.93–2.28 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BaO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.06–2.29 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.28 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.16–2.28 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.07–2.33 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.07–2.33 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mg–O bond distances ranging from 2.10–2.33 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–O bond distances ranging from 1.80–2.28 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both O–Mg bond lengths are 2.22 Å. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O site, O is bonded to four Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to two equivalent Ba and four Mg atoms to form OBa2Mg4 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OBa2Mg4 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to one Ba, four Mg, and one Al atom to form distorted OBaMg4Al octahedra that share corners with six OBaMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OBaMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OBaMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.10 Å) and two longer (2.28 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14FeW by Materials Project

Mg14WFe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent WMg10Fe2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent FeMg10W2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent FeMg10W2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent WMg10Fe2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.20 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent W, and two equivalent Fe atoms to form distorted MgMg8Fe2W2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent MgMg8Fe2W2 cuboctahedra, edges with two equivalent WMg10Fe2 cuboctahedra, edges with two equivalent FeMg10W2 cuboctahedra, faces with two equivalent WMg10Fe2 cuboctahedra, faces with two equivalent FeMg10W2 cuboctahedra, and faces with four MgMg8Fe2W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.91–3.03 Å. There are one shorter (3.03 Å) and one longer (3.21 Å) Mg–W bond lengths. There are one shorter (3.10 Å) and one longer (3.14 Å) Mg–Fe bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent WMg10Fe2 cuboctahedra, corners with four equivalent FeMg10W2 cuboctahedra, corners with ten MgMg8Fe2W2 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.25 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one W, and one Fe atom. The Mg–W bond length is 2.90 Å. The Mg–Fe bond length is 2.87 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Fe atom. The Mg–Fe bond length is 2.86 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one W atom. The Mg–W bond length is 2.92 Å. W is bonded to ten Mg and two equivalent Fe atoms to form WMg10Fe2 cuboctahedra that share corners with six equivalent WMg10Fe2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent FeMg10W2 cuboctahedra, edges with four equivalent MgMg8Fe2W2 cuboctahedra, faces with two equivalent FeMg10W2 cuboctahedra, and faces with six MgMg12 cuboctahedra. Both W–Fe bond lengths are 3.00 Å. Fe is bonded to ten Mg and two equivalent W atoms to form FeMg10W2 cuboctahedra that share corners with six equivalent FeMg10W2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent WMg10Fe2 cuboctahedra, edges with four equivalent MgMg8Fe2W2 cuboctahedra, faces with two equivalent WMg10Fe2 cuboctahedra, and faces with six MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.14 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.75–2.91 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 2.89 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.02 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are one shorter (3.01 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.67–3.12 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.16 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.16 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.43 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.76 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.50 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.48 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.47 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(Mg4Al3)4 by Materials Project

Tb(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to five Mg, one Tb, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.18 Å. The Mg–Tb bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.22 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Tb, and twelve Al atoms. All Mg–Mg bond lengths are 3.16 Å. The Mg–Tb bond length is 3.32 Å. There are a spread of Mg–Al bond distances ranging from 3.14–3.25 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. There are two shorter (3.05 Å) and one longer (3.37 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.13 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to five Mg, one Tb, and five Al atoms. There are two shorter (3.12 Å) and two longer (3.14 Å) Mg–Mg bond lengths. The Mg–Tb bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.81–3.16 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.32 Å. Tb is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. All Tb–Al bond lengths are 3.22 Å. There are three 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 one shorter (2.68 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Tb, and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Tb, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.78 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14AlCrO16 by Materials Project

Mg14CrAlO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.03–2.20 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.13 Å) and five longer (2.14 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. Cr is bonded to six O atoms to form CrO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CrO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–O bond distances ranging from 2.14–2.45 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CrO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–O bond distances ranging from 1.85–2.14 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to five Mg and one Cr atom to form OMg5Cr octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O site, O is bonded to five Mg and one Cr atom to form OMg5Cr octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. All O–Mg bond lengths are 2.14 Å. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O site, O is bonded to four Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to four Mg and two equivalent Cr atoms to form OMg4Cr2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Cr octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Cr2 octahedra and edges with twelve OMg5Cr octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to four Mg, one Cr, and one Al atom to form distorted OMg4AlCr octahedra that share corners with six OMg4AlCr octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlCr octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlCr octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–10°. Both O–Mg bond lengths are 2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30CO32 by Materials Project

Mg30HfO32C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one medicinal charcoal molecule and one Mg30HfO32 framework. In the Mg30HfO32 framework, there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.94–2.23 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.16 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.11 Å) and two longer (2.20 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mg–O bond distances ranging from 2.07–2.30 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.20 Å. In the seventh Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four equivalent MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.11 Å) Hf–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OHfMg5 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OHfMg5 octahedra, and edges with two equivalent OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.20 Å. In the fifth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.09 Å) and two longer (2.20 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with nine OHfMg5 octahedra, and edges with three OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the seventh O site, O is bonded to four equivalent Mg and one Hf atom to form OHfMg4 square pyramids that share corners with four equivalent OMg6 octahedra, corners with five OHfMg4 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OHfMg4 square pyramids, edges with ten OHfMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.92 Å. In the second Mg site, Mg is bonded in a square co-planar geometry to four Si atoms. There are two shorter (2.79 Å) and two longer (2.84 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 3-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.20 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.20 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.10 Å. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.10 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.06 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.06 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.93 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.93 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.39 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are two shorter (2.46 Å) and one longer (2.49 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are two shorter (2.46 Å) and one longer (2.49 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.64 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.64 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Sc by Materials Project

Mg4Sc is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Sc atoms to form MgMg9Sc3 cuboctahedra that share corners with twelve MgMg9Sc3 cuboctahedra, edges with six equivalent ScMg6Sc6 cuboctahedra, edges with eighteen MgMg9Sc3 cuboctahedra, faces with six equivalent ScMg6Sc6 cuboctahedra, and faces with twelve MgMg9Sc3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.22 Å) Mg–Mg bond lengths. All Mg–Sc bond lengths are 3.23 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with three equivalent ScMg6Sc6 cuboctahedra, corners with nine MgMg9Sc3 cuboctahedra, edges with three equivalent ScMg6Sc6 cuboctahedra, edges with twenty-one MgMg9Sc3 cuboctahedra, and faces with eighteen MgMg9Sc3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.22 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with three equivalent ScMg6Sc6 cuboctahedra, corners with nine MgMg9Sc3 cuboctahedra, edges with three equivalent ScMg6Sc6 cuboctahedra, edges with twenty-one MgMg9Sc3 cuboctahedra, and faces with eighteen MgMg9Sc3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.22 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 three equivalent ScMg6Sc6 cuboctahedra, corners with nine MgMg9Sc3 cuboctahedra, edges with three equivalent ScMg6Sc6 cuboctahedra, edges with twenty-one MgMg9Sc3 cuboctahedra, and faces with eighteen MgMg9Sc3 cuboctahedra. There are six shorter (3.20 Å) and six longer (3.22 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 three equivalent ScMg6Sc6 cuboctahedra, corners with nine MgMg9Sc3 cuboctahedra, edges with three equivalent ScMg6Sc6 cuboctahedra, edges with twenty-one MgMg9Sc3 cuboctahedra, and faces with eighteen MgMg9Sc3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.22 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with three equivalent ScMg6Sc6 cuboctahedra, corners with nine MgMg9Sc3 cuboctahedra, edges with three equivalent ScMg6Sc6 cuboctahedra, edges with twenty-one MgMg9Sc3 cuboctahedra, and faces with eighteen MgMg9Sc3 cuboctahedra. There are six shorter (3.20 Å) and six longer (3.22 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with three equivalent ScMg6Sc6 cuboctahedra, corners with nine MgMg9Sc3 cuboctahedra, edges with three equivalent ScMg6Sc6 cuboctahedra, edges with twenty-one MgMg9Sc3 cuboctahedra, and faces with eighteen MgMg9Sc3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.22 Å) Mg–Mg bond lengths. Sc is bonded to six equivalent Mg and six equivalent Sc atoms to form ScMg6Sc6 cuboctahedra that share corners with six MgMg12 cuboctahedra, corners with six equivalent ScMg6Sc6 cuboctahedra, edges with six equivalent ScMg6Sc6 cuboctahedra, edges with eighteen MgMg9Sc3 cuboctahedra, faces with six equivalent ScMg6Sc6 cuboctahedra, and faces with twelve equivalent MgMg9Sc3 cuboctahedra. All Sc–Sc bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Mg4Al3)4 by Materials Project

Ce(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Ce, and twelve Al atoms. All Mg–Mg bond lengths are 3.17 Å. The Mg–Ce bond length is 3.33 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.25 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Ce, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.30 Å. The Mg–Ce bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.21 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Ce, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.37 Å. The Mg–Ce bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.80–3.18 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.32 Å. Ce is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.23 Å) and three longer (3.26 Å) Ce–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Ce, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ce, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.81 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14BiC by Materials Project

Mg14CBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.23 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.26 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg, one C, and one Bi atom. Both Mg–Mg bond lengths are 3.10 Å. The Mg–C bond length is 2.13 Å. The Mg–Bi bond length is 3.15 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.30 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Bi atom. There are one shorter (3.13 Å) and one longer (3.20 Å) Mg–Mg bond lengths. The Mg–Bi bond length is 3.16 Å. In the sixth Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg and one C atom. The Mg–C bond length is 2.22 Å. In the seventh Mg site, Mg is bonded in a 9-coordinate geometry to nine Mg atoms. C is bonded in a square pyramidal geometry to four Mg and one Bi atom. The C–Bi bond length is 2.50 Å. Bi is bonded in a 1-coordinate geometry to six Mg and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(Mg4Al3)4 by Materials Project

Tm(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Tm, and twelve Al atoms. All Mg–Mg bond lengths are 3.16 Å. The Mg–Tm bond length is 3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.14–3.26 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Tm, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.30 Å. The Mg–Tm bond length is 3.60 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.24 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. There are two shorter (3.06 Å) and one longer (3.37 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Tm, and five Al atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Tm bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 2.97–3.34 Å. Tm is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. All Tm–Al bond lengths are 3.21 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Tm, and three Al atoms. There are one shorter (2.69 Å) and two longer (2.73 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Tm, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗