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DOE OSTI2020

Materials Data on MgIn2 by Materials Project

MgIn2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with four MgMg3In9 cuboctahedra, and faces with sixteen InMg4In8 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. There are a spread of Mg–In bond distances ranging from 3.26–3.30 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with four MgMg3In9 cuboctahedra, and faces with sixteen InMg4In8 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. There are a spread of Mg–In bond distances ranging from 3.26–3.30 Å. In the third Mg site, Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with four MgMg3In9 cuboctahedra, and faces with sixteen InMg4In8 cuboctahedra. There are a spread of Mg–In bond distances ranging from 3.26–3.30 Å. In the fourth Mg site, Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with four MgMg3In9 cuboctahedra, and faces with sixteen InMg4In8 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. There are a spread of Mg–In bond distances ranging from 3.26–3.30 Å. In the fifth Mg site, Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with four MgMg3In9 cuboctahedra, and faces with sixteen InMg4In8 cuboctahedra. There are a spread of Mg–In bond distances ranging from 3.26–3.30 Å. There are six inequivalent In sites. In the first In site, In is bonded to four Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight MgMg3In9 cuboctahedra, edges with ten InMg4In8 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.27–3.31 Å. In the second In site, In is bonded to four Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight MgMg3In9 cuboctahedra, edges with ten InMg4In8 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.27–3.31 Å. In the third In site, In is bonded to six equivalent Mg and six In atoms to form distorted InMg6In6 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with eighteen InMg4In8 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. Both In–In bond lengths are 3.27 Å. In the fourth In site, In is bonded to four Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight MgMg3In9 cuboctahedra, edges with ten InMg6In6 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.27–3.31 Å. In the fifth In site, In is bonded to four Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight MgMg3In9 cuboctahedra, edges with ten InMg6In6 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are two shorter (3.29 Å) and four longer (3.31 Å) In–In bond lengths. In the sixth In site, In is bonded to four Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight MgMg3In9 cuboctahedra, edges with ten InMg6In6 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are one shorter (3.29 Å) and two longer (3.31 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg8P8Ir23 by Materials Project

Mg8Ir23P8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to nine Ir and four P atoms. There are a spread of Mg–Ir bond distances ranging from 2.80–3.25 Å. There are two shorter (2.74 Å) and two longer (2.83 Å) Mg–P bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to nine Ir and four P atoms. There are a spread of Mg–Ir bond distances ranging from 2.82–3.23 Å. There are two shorter (2.72 Å) and two longer (2.84 Å) Mg–P bond lengths. In the third Mg site, Mg is bonded in a 11-coordinate geometry to nine Ir and four P atoms. There are a spread of Mg–Ir bond distances ranging from 2.77–3.10 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) Mg–P bond lengths. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to nine Ir and four P atoms. There are a spread of Mg–Ir bond distances ranging from 2.77–3.08 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Mg–P bond lengths. There are thirteen inequivalent Ir sites. In the first Ir site, Ir is bonded in a 11-coordinate geometry to three Mg, six Ir, and two equivalent P atoms. There are a spread of Ir–Ir bond distances ranging from 2.73–2.86 Å. Both Ir–P bond lengths are 2.41 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three Mg, seven Ir, and two equivalent P atoms. There are a spread of Ir–Ir bond distances ranging from 2.74–2.86 Å. Both Ir–P bond lengths are 2.43 Å. In the third Ir site, Ir is bonded in a 10-coordinate geometry to two equivalent Mg, seven Ir, and one P atom. There are a spread of Ir–Ir bond distances ranging from 2.63–2.79 Å. The Ir–P bond length is 2.37 Å. In the fourth Ir site, Ir is bonded to two equivalent Mg, nine Ir, and one P atom to form distorted IrMg2PIr9 cuboctahedra that share corners with three equivalent IrMg2PIr9 cuboctahedra, edges with ten IrMg4P2Ir6 cuboctahedra, and faces with ten IrMg4P2Ir6 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.76 Å. The Ir–P bond length is 2.36 Å. In the fifth Ir site, Ir is bonded in a 10-coordinate geometry to two equivalent Mg, seven Ir, and one P atom. There are two shorter (2.77 Å) and one longer (2.82 Å) Ir–Ir bond lengths. The Ir–P bond length is 2.36 Å. In the sixth Ir site, Ir is bonded to two equivalent Mg, nine Ir, and one P atom to form distorted IrMg2PIr9 cuboctahedra that share corners with five IrMg4P2Ir6 cuboctahedra, edges with six IrMg2PIr9 cuboctahedra, and faces with ten IrMg4P2Ir6 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.78–2.84 Å. The Ir–P bond length is 2.32 Å. In the seventh Ir site, Ir is bonded in a 11-coordinate geometry to three Mg, six Ir, and two equivalent P atoms. Both Ir–Ir bond lengths are 2.83 Å. Both Ir–P bond lengths are 2.45 Å. In the eighth Ir site, Ir is bonded to three Mg, seven Ir, and two equivalent P atoms to form distorted IrMg3P2Ir7 cuboctahedra that share corners with three equivalent IrMg3P2Ir7 cuboctahedra, edges with eight IrIr12 cuboctahedra, and faces with ten IrMg4P2Ir6 cuboctahedra. There are one shorter (2.67 Å) and two longer (2.78 Å) Ir–Ir bond lengths. Both Ir–P bond lengths are 2.45 Å. In the ninth Ir site, Ir is bonded in a 12-coordinate geometry to six Mg, three Ir, and three P atoms. There are a spread of Ir–P bond distances ranging from 2.29–2.45 Å. In the tenth Ir site, Ir is bonded in a 12-coordinate geometry to six Mg, three Ir, and three P atoms. There are a spread of Ir–P bond distances ranging from 2.31–2.46 Å. In the eleventh Ir site, Ir is bonded to four equivalent Mg, six Ir, and two equivalent P atoms to form distorted face-sharing IrMg4P2Ir6 cuboctahedra. Both Ir–P bond lengths are 2.34 Å. In the twelfth Ir site, Ir is bonded to four equivalent Mg, six Ir, and two equivalent P atoms to form distorted IrMg4P2Ir6 cuboctahedra that share corners with six equivalent IrMg2PIr9 cuboctahedra, edges with eight IrIr12 cuboctahedra, and faces with ten IrMg4P2Ir6 cuboctahedra. Both Ir–P bond lengths are 2.37 Å. In the thirteenth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share edges with eight IrMg4P2Ir6 cuboctahedra and faces with twelve IrIr12 cuboctahedra. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Mg and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Mg and five Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Mg and five Ir atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Mg and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu(Mg4Al3)4 by Materials Project

Pu(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 five Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.44 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.15 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to three Mg and five Al atoms. Both Mg–Mg bond lengths are 3.31 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.24 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg, one Pu, and twelve Al atoms. The Mg–Pu bond length is 3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.20–3.25 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Pu, and five Al atoms. There are two shorter (3.15 Å) and two longer (3.17 Å) Mg–Mg bond lengths. The Mg–Pu bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.10 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to three Mg and four Al atoms. There are a spread of Mg–Al bond distances ranging from 2.98–3.22 Å. Pu is bonded in a 12-coordinate geometry to four Mg and nine Al atoms. There are three shorter (3.18 Å) and six longer (3.20 Å) Pu–Al bond lengths. 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 (2.69 Å) and two longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to six Mg, one Pu, and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Pu, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.77 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg14VO16 by Materials Project

Mg14YVO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven 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 YO6 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 2.08–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent VO6 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 2.12–2.19 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 YO6 octahedra, edges with two equivalent VO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.08–2.29 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.16–2.21 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 YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.07–2.28 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 VO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.20 Å. In the seventh 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 YO6 octahedra, an edgeedge with one VO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.25 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent VO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–O bond distances ranging from 2.19–2.27 Å. V is bonded to six O atoms to form VO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent VO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 2.13–2.22 Å. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to five Mg and one V atom to form OMg5V octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third 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 OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O site, O is bonded to four Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to four Mg and two equivalent V atoms to form OMg4V2 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 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 OMg4V2 octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to four Mg, one Y, and one V atom to form OYMg4V octahedra that share corners with six OYMg4V octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O site, O is bonded to four Mg, one Y, and one V atom to form OYMg4V octahedra that share corners with six OYMg4V octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.19 Å) and two longer (2.24 Å) O–Mg bond lengths. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg4V octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16BeAl12 by Materials Project

Mg16BeAl12 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 six Mg, one Be, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.34 Å. The Mg–Be bond length is 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.11 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are one shorter (3.00 Å) and four longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.99–3.12 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 (3.03 Å) and one longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.16 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Be, and twelve Al atoms. The Mg–Be bond length is 2.63 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.23 Å. In the fifth 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 2.90–3.14 Å. Be is bonded in a distorted single-bond geometry to four Mg and six equivalent Al atoms. All Be–Al bond lengths are 2.78 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and two longer (2.77 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 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Be, and three Al atoms. There are one shorter (2.63 Å) and one longer (2.65 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsKMg6 by Materials Project

CsKMg6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two equivalent K and eight Mg atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Cs–K bond lengths. There are a spread of Cs–Mg bond distances ranging from 3.96–4.23 Å. K is bonded to two equivalent Cs and six Mg atoms to form a mixture of distorted face and corner-sharing KCs2Mg6 hexagonal bipyramids. There are a spread of K–Mg bond distances ranging from 3.88–3.98 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to one Cs and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.45 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to one Cs and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, two equivalent K, and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.43 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, two equivalent K, and six Mg atoms. There are one shorter (3.04 Å) and one longer (3.21 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K and eight Mg atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg14SiO16 by Materials Project

Mg14YSiO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven 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 YO6 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 2.11–2.19 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 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 2.05–2.21 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 YO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.30 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.17–2.22 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 YO6 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 2.08–2.32 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 SiO6 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 2.14–2.25 Å. In the seventh 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 YO6 octahedra, an edgeedge with one SiO6 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 2.12–2.28 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–O bond distances ranging from 2.19–2.28 Å. Si is bonded to six O atoms to form SiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Si–O bond distances ranging from 2.18–2.34 Å. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.13 Å) and two longer (2.19 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 OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth O site, O is bonded to four Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to four Mg and two equivalent Si atoms to form OMg4Si2 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OMg5Si 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 OY2Mg4 octahedra and edges with twelve OYMg5 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 OMg4Si2 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to four Mg, one Y, and one Si atom to form OYMg4Si octahedra that share corners with six OYMg4Si octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg4Si octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg14CdO16 by Materials Project

Mg14YCdO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven 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 YO6 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 2.10–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CdO6 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 1.99–2.25 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 YO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.31 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 2.19–2.24 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 YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. 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 MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 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 2.14–2.24 Å. In the seventh 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 YO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.28 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent CdO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–O bond distances ranging from 2.16–2.28 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent CdO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cd–O bond distances ranging from 2.20–2.38 Å. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.16 Å) and two longer (2.20 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 OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifth O site, O is bonded to four Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to four Mg and two equivalent Cd atoms to form OMg4Cd2 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OMg5Cd 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 OY2Mg4 octahedra and edges with twelve OYMg5 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 OMg4Cd2 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to four Mg, one Y, and one Cd atom to form OYMg4Cd octahedra that share corners with six OYMg4Cd octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg4Cd octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30SbO32 by Materials Project

Mg30HfSbO32 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm 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 MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent SbO6 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 1.86–2.27 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.24 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 a spread of Mg–O bond distances ranging from 2.10–2.22 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.21 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, an edgeedge with one SbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Mg–O bond distances ranging from 2.15–2.25 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 3–4°. There are a spread of Mg–O bond distances ranging from 2.16–2.19 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Mg–O bond distances ranging from 2.14–2.21 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 0–8°. There are a spread of Mg–O bond distances ranging from 2.11–2.25 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.11 Å) Hf–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.44 Å) and four longer (2.49 Å) Sb–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded to five Mg and one Sb atom to form distorted OMg5Sb octahedra that share corners with six OMg5Sb octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Sb octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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 ten OMg5Sb octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifth O site, O is bonded in a 6-coordinate geometry to five Mg and one Sb atom. In the sixth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with twelve OMg5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg14NbO16 by Materials Project

Mg14YNbO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven 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 YO6 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 2.08–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent NbO6 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 2.05–2.21 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 YO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.10–2.29 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 0–3°. There are three shorter (2.18 Å) and three longer (2.21 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 YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.07–2.28 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 NbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.14 Å) and five longer (2.21 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 equivalent MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent NbO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–O bond distances ranging from 2.18–2.27 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent NbO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.21–2.31 Å. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to five Mg and one Nb atom to form OMg5Nb octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O site, O is bonded to five Mg and one Nb atom to form OMg5Nb octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.14 Å) and two longer (2.21 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 OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifth O site, O is bonded to four Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to four Mg and two equivalent Nb atoms to form OMg4Nb2 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OMg5Nb 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 OY2Mg4 octahedra and edges with twelve OYMg5 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 OMg4Nb2 octahedra and edges with twelve OMg5Nb octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to four Mg, one Y, and one Nb atom to form OYMg4Nb octahedra that share corners with six OYMg4Nb octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg4Nb octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al13 by Materials Project

Mg16Al13 is gamma-brass-like 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 and thirteen Al atoms. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.23 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 (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 Å. In the third 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 3.11–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.17 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg and six Al atoms. Both Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.11 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.86–3.18 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to seven Mg and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.06 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.69 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to four Mg and six equivalent Al atoms. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30FeBO32 by Materials Project

Mg30FeBO32 crystallizes in the tetragonal P4/mmm 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 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 2.09–2.16 Å. In the second 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 2.02–2.16 Å. 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 two shorter (2.11 Å) and four longer (2.15 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°. All Mg–O bond lengths are 2.13 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 3–36°. There are a spread of Mg–O bond distances ranging from 2.07–2.29 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 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 0–1°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. In the eighth 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 1–7°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. Fe is bonded in a square co-planar geometry to four equivalent O atoms. All Fe–O bond lengths are 2.12 Å. B is bonded in a linear geometry to two equivalent O atoms. Both B–O bond lengths are 1.36 Å. There are eight inequivalent O sites. In the first O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with four OMg5Fe octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OMg5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5Fe octahedra, corners with three equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth 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 octahedral tilt angles are 0°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with nine OMg5Fe octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the sixth O site, O is bonded in a distorted single-bond geometry to four equivalent Mg and one B atom. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg5Fe octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth 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 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16UAl12 by Materials Project

Mg16UAl12 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 two equivalent Mg and five Al atoms. Both Mg–Mg bond lengths are 3.31 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.22 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one U, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.39 Å. The Mg–U bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.10 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one U, and twelve Al atoms. All Mg–Mg bond lengths are 3.16 Å. The Mg–U bond length is 3.29 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.23 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two Mg and six Al atoms. There are a spread of Mg–Al bond distances ranging from 3.06–3.12 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and four Al atoms. There are a spread of Mg–Al bond distances ranging from 2.96–3.20 Å. U is bonded in a 12-coordinate geometry to four Mg and nine Al atoms. All U–Al bond lengths are 3.18 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to six Mg, one U, and three Al atoms. There are one shorter (2.66 Å) and two longer (2.74 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 2.77 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one U, and three Al atoms. There are one shorter (2.71 Å) and one longer (2.75 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30BO32 by Materials Project

Mg30HfO32B is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one boron 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 2.01–2.18 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 a spread of Mg–O bond distances ranging from 2.12–2.15 Å. 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 (2.13 Å) and two longer (2.16 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 two shorter (2.14 Å) and four longer (2.15 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 1–10°. There are a spread of Mg–O bond distances ranging from 2.07–2.23 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 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 1–8°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 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 1–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 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 (2.04 Å) and four longer (2.16 Å) Hf–O bond lengths. There are eight 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 2–5°. 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 0–2°. 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 octahedral tilt angles are 0°. 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 0–2°. In the fifth 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 0–5°. In the sixth O site, O is bonded to four equivalent Mg and one Hf atom to form distorted 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 8°. In the seventh 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 0–2°. In the eighth 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 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14CuSiO16 by Materials Project

Mg14CuSiO16 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm 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 MgO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent SiO6 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 1.98–2.29 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 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 CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 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 SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 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 SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 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 CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 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 CuO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.30 Å) Cu–O bond lengths. Si is bonded to six O atoms to form SiO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.13 Å) Si–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded to five Mg and one Cu atom to form a mixture of corner and edge-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O site, O is bonded to five Mg and one Si atom to form a mixture of corner and edge-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third 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 OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fourth O site, O is bonded to four Mg and two equivalent Cu atoms to form OMg4Cu2 octahedra that share corners with six OMg4Cu2 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Cu2 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to four Mg and two equivalent Si atoms to form OMg4Si2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to five Mg and one Cu atom to form a mixture of corner and edge-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–11°. Both O–Mg bond lengths are 2.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mg8Zn9 by Materials Project

Li7Mg8Zn9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to two equivalent Li, six Mg, and four Zn atoms to form distorted LiLi2Mg6Zn4 cuboctahedra that share corners with six equivalent LiLi2Mg6Zn4 cuboctahedra, corners with twelve ZnLi4Mg6Zn2 cuboctahedra, edges with two equivalent LiLi2Mg6Zn4 cuboctahedra, edges with four equivalent ZnLi3Mg6Zn3 cuboctahedra, faces with eight LiLi2Mg6Zn4 cuboctahedra, and faces with ten ZnLi4Mg6Zn2 cuboctahedra. There are one shorter (2.62 Å) and one longer (2.63 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.07–3.12 Å. There are a spread of Li–Zn bond distances ranging from 2.60–2.65 Å. In the second Li site, Li is bonded to six Mg and six Zn atoms to form distorted LiMg6Zn6 cuboctahedra that share corners with fifteen ZnLi3Mg6Zn3 cuboctahedra, edges with six equivalent ZnLi4Mg6Zn2 cuboctahedra, faces with six ZnLi4Mg6Zn2 cuboctahedra, and faces with thirteen LiLi2Mg6Zn4 cuboctahedra. All Li–Mg bond lengths are 3.06 Å. There are three shorter (2.65 Å) and three longer (2.67 Å) Li–Zn bond lengths. In the third Li site, Li is bonded to two equivalent Li, six Mg, and four Zn atoms to form distorted LiLi2Mg6Zn4 cuboctahedra that share corners with six equivalent LiLi2Mg6Zn4 cuboctahedra, corners with twelve ZnLi4Mg6Zn2 cuboctahedra, edges with two equivalent LiLi2Mg6Zn4 cuboctahedra, edges with four ZnLi2Mg6Zn4 cuboctahedra, faces with eight LiLi2Mg6Zn4 cuboctahedra, and faces with ten ZnLi3Mg6Zn3 cuboctahedra. Both Li–Li bond lengths are 2.62 Å. There are a spread of Li–Mg bond distances ranging from 3.07–3.12 Å. There are two shorter (2.60 Å) and two longer (2.65 Å) Li–Zn bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Li, four Mg, and seven Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.29 Å. There are a spread of Mg–Zn bond distances ranging from 3.05–3.11 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six equivalent Li, three equivalent Mg, and six Zn atoms. There are three shorter (3.04 Å) and three longer (3.06 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six equivalent Li, three equivalent Mg, and six Zn atoms. All Mg–Mg bond lengths are 3.19 Å. All Mg–Zn bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to five Li, four Mg, and seven Zn atoms. The Mg–Mg bond length is 3.28 Å. There are a spread of Mg–Zn bond distances ranging from 3.07–3.13 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Li, six Mg, and two equivalent Zn atoms to form distorted ZnLi4Mg6Zn2 cuboctahedra that share corners with eight LiLi2Mg6Zn4 cuboctahedra, corners with ten ZnLi3Mg6Zn3 cuboctahedra, edges with two equivalent ZnLi2Mg6Zn4 cuboctahedra, edges with four equivalent LiLi2Mg6Zn4 cuboctahedra, faces with six LiLi2Mg6Zn4 cuboctahedra, and faces with twelve ZnLi4Mg6Zn2 cuboctahedra. Both Zn–Zn bond lengths are 2.60 Å. In the second Zn site, Zn is bonded to four Li, six Mg, and two Zn atoms to form distorted ZnLi4Mg6Zn2 cuboctahedra that share corners with six ZnLi4Mg6Zn2 cuboctahedra, corners with nine LiLi2Mg6Zn4 cuboctahedra, edges with two equivalent LiMg6Zn6 cuboctahedra, edges with four equivalent ZnLi4Mg6Zn2 cuboctahedra, faces with eight LiLi2Mg6Zn4 cuboctahedra, and faces with eleven ZnLi4Mg6Zn2 cuboctahedra. There are one shorter (2.62 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to three Li, six Mg, and three Zn atoms to form distorted ZnLi3Mg6Zn3 cuboctahedra that share corners with eight ZnLi4Mg6Zn2 cuboctahedra, corners with ten LiLi2Mg6Zn4 cuboctahedra, edges with two equivalent ZnLi3Mg6Zn3 cuboctahedra, edges with four equivalent LiLi2Mg6Zn4 cuboctahedra, faces with seven LiLi2Mg6Zn4 cuboctahedra, and faces with eleven ZnLi4Mg6Zn2 cuboctahedra. Both Zn–Zn bond lengths are 2.63 Å. In the fourth Zn site, Zn is bonded to two equivalent Li, six Mg, and four Zn atoms to form distorted ZnLi2Mg6Zn4 cuboctahedra that share corners with six equivalent ZnLi3Mg6Zn3 cuboctahedra, corners with twelve LiLi2Mg6Zn4 cuboctahedra, edges with two equivalent ZnLi4Mg6Zn2 cuboctahedra, edges with four equivalent LiLi2Mg6Zn4 cuboctahedra, faces with eight LiLi2Mg6Zn4 cuboctahedra, and faces with ten ZnLi4Mg6Zn2 cuboctahedra. Both Zn–Zn bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg14ZnO16 by Materials Project

Mg14YZnO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven 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 YO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.09 Å) and four longer (2.17 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ZnO6 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 2.04–2.21 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 YO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.06–2.33 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 0–5°. There are a spread of Mg–O bond distances ranging from 2.16–2.22 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 YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.06–2.29 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 ZnO6 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 2.16–2.21 Å. In the seventh 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 YO6 octahedra, an edgeedge with one ZnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.28 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent ZnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–O bond distances ranging from 2.17–2.26 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent ZnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zn–O bond distances ranging from 2.17–2.32 Å. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to five Mg and one Zn atom to form OMg5Zn octahedra that share corners with six OYMg5 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 Zn atom to form OMg5Zn octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.11 Å) and two longer (2.18 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 OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth O site, O is bonded to four Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to four Mg and two equivalent Zn atoms to form OMg4Zn2 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OMg5Zn 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 OY2Mg4 octahedra and edges with twelve OYMg5 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 OMg4Zn2 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to four Mg, one Y, and one Zn atom to form OYMg4Zn octahedra that share corners with six OYMg4Zn octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg4Zn octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30BCO32 by Materials Project

Mg30BCO32 crystallizes in the tetragonal P4/mmm 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 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 2.03–2.15 Å. In the second 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 two shorter (2.09 Å) and four longer (2.13 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°. All Mg–O bond lengths are 2.12 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 octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.14 Å) Mg–O bond lengths. 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 1–36°. There are a spread of Mg–O bond distances ranging from 2.08–2.26 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 0–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 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 0–7°. There are four shorter (2.12 Å) and two longer (2.15 Å) Mg–O bond lengths. In the eighth 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 four shorter (2.11 Å) and two longer (2.17 Å) Mg–O bond lengths. B is bonded in a linear geometry to two equivalent O atoms. Both B–O bond lengths are 1.37 Å. C is bonded in a distorted square co-planar geometry to four equivalent O atoms. All C–O bond lengths are 2.14 Å. There are eight inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with two equivalent OMg6 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O site, O is bonded to five Mg and one C atom to form distorted OMg5C square pyramids that share corners with two equivalent OMg6 octahedra, corners with four OMg5 square pyramids, edges with eight OMg6 octahedra, and edges with two equivalent OMg5C square pyramids. The corner-sharing octahedral tilt angles are 2°. 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 OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5C square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5C square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with seven OMg6 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded in a distorted single-bond geometry to four equivalent Mg and one B atom. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with eight OMg6 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth 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 0–1°.

36 MATERIALS SCIENCE↗