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DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.90–3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.67–3.21 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.11 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.92 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.21 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.01 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.09 Å. In the seventh Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.92 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.18 Å. In the ninth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.05 Å. In the tenth Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.14 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.87 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.86 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.76 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.78 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.94 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.49 Å) and one longer (2.70 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.48 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to two Mg and seven Si atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.77 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. Both Si–Si bond lengths are 2.71 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.64 Å. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. The Si–Si bond length is 2.55 Å. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 11-coordinate geometry to four Mg and seven Si atoms. The Si–Si bond length is 2.86 Å. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. The Si–Si bond length is 2.51 Å. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.54 Å. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.05 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.14 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.17 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.20 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.06 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.11 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.12 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and nine Si atoms. The Mg–Mg bond length is 3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.72–3.09 Å. In the ninth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.01 Å. There are a spread of Mg–Si bond distances ranging from 2.78–2.95 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.16 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.47 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.59 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.50 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.65 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.49 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.59 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.71 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.96 Å. In the ninth Si site, Si is bonded in a 3-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.56 Å) and one longer (2.66 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.45 Å. In the twelfth Si site, Si is bonded in a 2-coordinate geometry to three Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.72 Å. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. The Si–Si bond length is 2.44 Å. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and two Si atoms. In the eighteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.17 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.98 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.21 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.26 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.17 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.77 Å. In the seventh Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.13 Å. There are a spread of Mg–Si bond distances ranging from 2.69–2.89 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.24 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and twelve Si atoms. The Mg–Mg bond length is 3.22 Å. There are a spread of Mg–Si bond distances ranging from 2.70–3.22 Å. In the tenth Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.08 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.51 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.60 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.97 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.50 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.72 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to two Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.71 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.50 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.42 Å) and one longer (2.54 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.77 Å) and one longer (2.85 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.43 Å) and one longer (2.48 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a distorted body-centered cubic geometry to four Mg and four Si atoms. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.39 Å. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.15 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.32 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.19 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.19 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.81 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 2.76–3.02 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.09 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 2.72–2.98 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.19 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.07 Å. In the tenth 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 2.74–2.96 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to two Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.84 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.66 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.88 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.46 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.82 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.51 Å) and one longer (2.55 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.71 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.63 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.49 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.63 Å. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.72 Å. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are one shorter (2.71 Å) and one longer (2.87 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.65 Å. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 2-coordinate geometry to two Mg and five Si atoms. In the sixteenth Si site, Si is bonded in a 4-coordinate geometry to four Mg and four Si atoms. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.51 Å. In the eighteenth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg10(Fe3O8)3 by Materials Project

Mg10(Fe3O8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten 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 MgO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six FeO4 tetrahedra, edges with three MgO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the third Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Mg–O bond distances ranging from 1.98–2.02 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with three MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.24 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the seventh Mg site, Mg is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.84–2.09 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share edges with three FeO6 octahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.95–2.18 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.26 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is one shorter (1.89 Å) and three longer (1.95 Å) Fe–O bond length. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with six MgO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 2.02–2.17 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.11 Å. In the seventh Fe site, Fe is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.04 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with five MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.29 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three FeO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Fe–O bond distances ranging from 2.02–2.20 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mg and two Fe atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the sixth O site, O is bonded to three Mg and one Fe atom to form distorted OMg3Fe trigonal pyramids that share corners with two OMg2Fe2 trigonal pyramids and an edgeedge with one OMg3Fe trigonal pyramid. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the ninth O site, O is bonded to two Mg and three Fe atoms to form OMg2Fe3 square pyramids that share corners with three OMg3Fe2 square pyramids, corners with three OMg3Fe tetrahedra, edges with four OMg3Fe2 square pyramids, and an edgeedge with one OMg2Fe2 trigonal pyramid. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the eleventh O site, O is bonded to two Mg and two Fe atoms to form distorted OMg2Fe2 trigonal pyramids that share corners with two OMg3Fe2 square pyramids, corners with two equivalent OMg3Fe tetrahedra, corners with two OMg3Fe trigonal pyramids, and an edgeedge with one OMg2Fe3 square pyramid. In the twelfth O site, O is bonded to three Mg and one Fe atom to form a mixture of distorted corner and edge-sharing OMg3Fe trigonal pyramids. In the thirteenth O site, O is bonded to three Mg and two Fe atoms to form OMg3Fe2 square pyramids that share corners with three OMg4Fe square pyramids, corners with two OMg3Fe tetrahedra, edges with five OMg3Fe2 square pyramids, and an edgeedge with one OMg3Fe tetrahedra. In the fourteenth O site, O is bonded to three Mg and one Fe atom to form OMg3Fe tetrahedra that share corners with seven OMg3Fe2 square pyramids, a cornercorner with one OMg3Fe tetrahedra, corners with two equivalent OMg2Fe2 trigonal pyramids, and edges with two OMg3Fe2 square pyramids. In the fifteenth O site, O is bonded to three Mg and two Fe atoms to form OMg3Fe2 square pyramids that share corners with three OMg3Fe2 square pyramids, corners with two OMg3Fe tetrahedra, edges with five OMg4Fe square pyramids, and an edgeedge with one OMg3Fe tetrahedra. In the sixteenth O site, O is bonded to three Mg and two Fe atoms to form OMg3Fe2 square pyramids that share corners with three OMg3Fe2 square pyramids, corners with two OMg3Fe tetrahedra, a cornercorner with one OMg2Fe2 trigonal pyramid, edges with five OMg4Fe square pyramids, and an edgeedge with one OMg3Fe tetrahedra. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the nineteenth O site, O is bonded to four Mg and one Fe atom to form OMg4Fe square pyramids that share corners with three OMg2Fe3 square pyramids, corners with two OMg3Fe tetrahedra, a cornercorner with one OMg2Fe2 trigonal pyramid, edges with five OMg3Fe2 square pyramids, and an edgeedge with one OMg3Fe tetrahedra. In the twentieth O site, O is bonded to three Mg and one Fe atom to form OMg3Fe tetrahedra that share corners with seven OMg3Fe2 square pyramids, a cornercorner with one OMg3Fe tetrahedra, and edges with two OMg3Fe2 square pyramids. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Fe atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the twenty-third O site, O is bonded to four Mg and one Fe atom to form OMg4Fe square pyramids that share corners with three OMg3Fe2 square pyramids, corners with three OMg3Fe tetrahedra, and edges with four OMg3Fe2 square pyramids. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaCa3Mg10(SiO3)16 by Materials Project

KNaCa3Mg10(SiO3)16 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded in a 2-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.64–3.28 Å. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.85 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.84 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.84 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the fifth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. In the sixth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.14 Å. In the seventh Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. In the eighth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.15 Å. In the ninth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.35 Å. In the tenth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.29 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Mg, and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Mg, and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the ninth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si tetrahedra. In the tenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si tetrahedra. In the eleventh O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si tetrahedra. In the twelfth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si tetrahedra. In the thirteenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the fourteenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the fifteenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the sixteenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and two Si atoms. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the thirty-second O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and two Si atoms. In the thirty-third O site, O is bonded in a 2-coordinate geometry to one K, one Na, and two Si atoms. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the thirty-sixth O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and two Si atoms. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.21 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to four Mg and nine Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.12 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.14 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.26 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to four Mg and ten Si atoms. There are one shorter (3.02 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.25 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.17 Å. In the seventh Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.89 Å. In the eighth Mg site, Mg is bonded to three Mg and five Si atoms to form distorted corner-sharing MgMg3Si5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.71–2.92 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–2.85 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.23 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.51 Å) and one longer (2.94 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.61 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.77 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. Both Si–Si bond lengths are 2.57 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 (2.39 Å) and one longer (2.68 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.56 Å) and one longer (2.68 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 1-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.67 Å. In the eighth Si site, Si is bonded in a 1-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.63 Å) and one longer (2.89 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.53 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.69 Å. In the eleventh Si site, Si is bonded in a 5-coordinate geometry to six Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 4-coordinate geometry to five Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.15 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.21 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.12 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.04 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.15 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.94 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.03 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.16 Å. In the ninth 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 2.66–3.06 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.02 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.53 Å. In the second Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.44 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.49 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.57 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.62 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.44 Å. In the seventh Si site, Si is bonded in a 1-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.82 Å. In the eighth Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.45 Å. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighteenth 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 Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and nine Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.28 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.10 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.01 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.16 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.22 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.04 Å. In the seventh Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.07 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.21 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.22 Å. In the tenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.10 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.50 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.47 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.55 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.53 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.38 Å) and one longer (2.49 Å) Si–Si bond lengths. In the sixth 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 2.37–2.44 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.66 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.44 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a distorted pentagonal bipyramidal geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.36 Å. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eighteenth 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 HfMg30AlO32 by Materials Project

Mg30HfAlO32 is alpha Po-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 AlO6 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 2.04–2.30 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 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 (2.13 Å) and two longer (2.27 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.17 Å) Mg–O bond lengths. 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 two shorter (2.12 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, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are four shorter (2.14 Å) and two longer (2.16 Å) Mg–O bond lengths. In the sixth 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 0–1°. There are two shorter (2.14 Å) and four longer (2.15 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, an edgeedge with one AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. 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 MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. 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 six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.26 Å) Hf–O bond lengths. Al is bonded to six O atoms to form AlO6 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 (2.00 Å) and two longer (2.01 Å) Al–O bond lengths. There are eighteen 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 0–4°. In the second O site, O is bonded to six Mg atoms to form OMg6 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 five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. 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 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 five Mg and one Al atom to form a mixture of corner and edge-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The O–Mg bond length is 2.04 Å. In the seventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 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 a spread of O–Mg bond distances ranging from 2.04–2.17 Å. In the eighth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.13 Å) and two longer (2.15 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 OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.14 Å. In the eleventh 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 0–1°. There are a spread of O–Mg bond distances ranging from 2.11–2.15 Å. In the twelfth O site, O is bonded to five Mg and one Al atom to form a mixture of corner and edge-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.16 Å) and one longer (2.30 Å) O–Mg bond lengths. In the thirteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. Both O–Mg bond lengths are 2.17 Å. In the fourteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 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 (2.16 Å) and two longer (2.17 Å) O–Mg bond lengths. In the fifteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.13 Å) and one longer (2.17 Å) O–Mg bond lengths. In the sixteenth 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 0–1°. Both O–Mg bond lengths are 2.11 Å. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 2.13–2.17 Å. In the eighteenth 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 0–1°. There are two shorter (2.11 Å) and two longer (2.15 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg44Ir7 by Materials Project

Ir7Mg44 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Ir atoms. Both Mg–Mg bond lengths are 3.09 Å. There are one shorter (2.66 Å) and one longer (2.91 Å) Mg–Ir bond lengths. In the second Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Ir atom. There are two shorter (3.05 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Ir bond length is 2.82 Å. In the third Mg site, Mg is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.81 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two Ir atoms. There are one shorter (2.75 Å) and one longer (2.95 Å) Mg–Ir bond lengths. In the fifth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mg and three equivalent Ir atoms. All Mg–Mg bond lengths are 3.03 Å. All Mg–Ir bond lengths are 2.86 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are three shorter (3.33 Å) and three longer (3.51 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to twelve Mg and two equivalent Ir atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.47 Å. Both Mg–Ir bond lengths are 3.14 Å. In the eighth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.86 Å. In the ninth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent Ir atoms. Both Mg–Ir bond lengths are 3.07 Å. In the tenth Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Mg and three equivalent Ir atoms. All Mg–Ir bond lengths are 2.69 Å. In the eleventh Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Ir atoms. There are one shorter (2.95 Å) and one longer (2.96 Å) Mg–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve Mg atoms to form a mixture of distorted face and corner-sharing IrMg12 cuboctahedra. In the second Ir site, Ir is bonded to twelve Mg atoms to form a mixture of face and corner-sharing IrMg12 cuboctahedra. In the third Ir site, Ir is bonded to twelve Mg atoms to form corner-sharing IrMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.07 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and five Si atoms. Both Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.20 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.09 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.05 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.96 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 2.93 Å. There are a spread of Mg–Si bond distances ranging from 2.65–2.86 Å. In the seventh Mg site, Mg is bonded in a 11-coordinate geometry to three Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.06 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.91 Å. In the ninth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.95 Å. In the tenth Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.05 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the third Si site, Si is bonded in a 4-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.53 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.53 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å. In the ninth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are one shorter (2.82 Å) and one longer (2.86 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 4-coordinate geometry to five Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.13 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.11 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–2.90 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.32 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.25 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to six Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.90–3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.84–3.08 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–2.99 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.90 Å. In the seventh Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.96 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.00 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.02 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.08 Å. There are twelve inequivalent Si sites. In the first 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 2.44–2.55 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.47 Å) and one longer (2.69 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 3-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.85 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.48 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.47 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.50 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.

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 two equivalent Mg and twelve Si atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.90–2.99 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to eight Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.84–2.87 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.82–3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.88–3.13 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.82–3.08 Å. There are a spread of Mg–Si bond distances ranging from 2.87–3.11 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve Si atoms. There are a spread of Mg–Si bond distances ranging from 2.89–3.00 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to fourteen Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.07 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.00 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.01 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.73 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.63 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.47 Å) and one longer (2.57 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.91 Å. In the fifth Si site, Si is bonded to ten Mg and two Si atoms to form a mixture of distorted face and corner-sharing SiMg10Si2 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.83 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 11-coordinate geometry to five Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.97 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.82 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.73 Å. In the ninth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.55 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a distorted linear geometry to two equivalent Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to two Mg and seven Si atoms. There are one shorter (3.02 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–3.25 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.26 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.01 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 2.69–3.00 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.25 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.16 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.14 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.17 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.01 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.88 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.50 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.74 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.71 Å. In the sixth 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 2.46–2.62 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.63 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.48 Å) and one longer (2.60 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.39 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.50 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.80 Å. In the thirteenth Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.47 Å) and one longer (2.80 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.57 Å. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.54 Å. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30AlSiO32 by Materials Project

Mg30AlSiO32 is alpha Po-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 AlO6 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 2.03–2.29 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 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 (2.12 Å) and two longer (2.27 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 2.13–2.16 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 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 two shorter (2.06 Å) and four 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 AlO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.13 Å) and four longer (2.15 Å) Mg–O bond lengths. 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 0–1°. There are two shorter (2.14 Å) and four longer (2.15 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, an edgeedge with one AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are two shorter (2.14 Å) and four longer (2.15 Å) Mg–O bond lengths. 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 SiO6 octahedra, and edges with eleven 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. Al is bonded to six O atoms to form AlO6 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 (2.00 Å) and two longer (2.01 Å) Al–O bond lengths. Si is bonded to six O atoms to form SiO6 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 (2.23 Å) and four longer (2.26 Å) Si–O bond lengths. There are seventeen 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 0–4°. In the second O site, O is bonded to six Mg atoms to form OMg6 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 five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. 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 six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The O–Mg bond length is 2.03 Å. In the seventh O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of O–Mg bond distances ranging from 2.03–2.16 Å. 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 0–5°. 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 0–5°. There are two shorter (2.14 Å) and two longer (2.15 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 OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.13 Å. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.15 Å) and one longer (2.29 Å) O–Mg bond lengths. In the thirteenth O site, O is bonded to five Mg and one Si atom to form OMg5Si 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 2.16 Å. In the fourteenth O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.15 Å) and two longer (2.16 Å) O–Mg bond lengths. In the fifteenth 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 0–5°. There are two shorter (2.14 Å) and one longer (2.16 Å) O–Mg bond lengths. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.13 Å. In the seventeenth 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 0–5°. There are a spread of O–Mg bond distances ranging from 2.14–2.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg30AlO32 by Materials Project

CaMg30AlO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 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 (2.25 Å) and four longer (2.26 Å) Ca–O bond lengths. 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 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 Mg–O bond distances ranging from 2.03–2.30 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 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 (2.12 Å) and two longer (2.28 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CaO6 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 (2.04 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, 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 1–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.14 Å) and four longer (2.15 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, an edgeedge with one AlO6 octahedra, and edges with eleven 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 CaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. Al is bonded to six O atoms to form AlO6 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 (1.99 Å) and two longer (2.02 Å) Al–O bond lengths. There are seventeen 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 0–4°. In the second O site, O is bonded to six Mg atoms to form OMg6 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 a mixture of corner and edge-sharing OCaMg5 octahedra. 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 six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O site, O is bonded to five Mg and one Al atom to form a mixture of corner and edge-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixth 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 0–6°. The O–Mg bond length is 2.03 Å. In the seventh 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 0–6°. There are a spread of O–Mg bond distances ranging from 2.03–2.18 Å. In the eighth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.14 Å) and two longer (2.15 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 OCaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.12 Å. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.12 Å) and two longer (2.14 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to five Mg and one Al atom to form a mixture of corner and edge-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.16 Å) and one longer (2.30 Å) O–Mg bond lengths. In the thirteenth 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 0–6°. Both O–Mg bond lengths are 2.18 Å. In the fourteenth 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 0–6°. There are two shorter (2.17 Å) and two longer (2.18 Å) O–Mg bond lengths. In the fifteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.14 Å) and one longer (2.17 Å) O–Mg bond lengths. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.12 Å. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of O–Mg bond distances ranging from 2.14–2.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30MnAlO32 by Materials Project

Mg30MnAlO32 is alpha Po-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 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 2.11–2.26 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MnO6 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 2.10–2.17 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 (2.13 Å) and four 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 four shorter (2.14 Å) and two 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 MnO6 octahedra, an edgeedge with one AlO6 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 2.13–2.16 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 2.13–2.15 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 AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mg–O bond lengths. 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 MnO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent AlO6 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 (2.18 Å) and two longer (2.32 Å) Mn–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.95 Å) and four longer (2.01 Å) Al–O bond length. There are seventeen 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 0–4°. There are two shorter (2.14 Å) and one longer (2.26 Å) O–Mg bond lengths. In the second O site, O is bonded to five Mg and one Mn atom to form OMg5Mn octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Mn octahedra. 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 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 2.14 Å. 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 0–1°. Both O–Mg bond lengths are 2.13 Å. In the fifth O site, O is bonded to five Mg and one Mn atom to form OMg5Mn octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.14 Å) and two longer (2.15 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 OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All O–Mg bond lengths are 2.13 Å. In the eighth 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 octahedral tilt angles are 1°. In the ninth O site, O is bonded to four equivalent Mg, one Mn, and one Al atom to form OMg4MnAl octahedra that share corners with six OMg4MnAl octahedra and edges with twelve OMg5Al 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 OMg4MnAl octahedra and edges with twelve OMg5Mn 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 a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth 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°. All O–Mg bond lengths are 2.14 Å. In the thirteenth O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth 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 0–4°. The O–Mg bond length is 2.12 Å. In the fifteenth 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°. The O–Mg bond length is 2.14 Å. In the sixteenth 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 0–4°. There are a spread of O–Mg bond distances ranging from 2.12–2.14 Å. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.13 Å) and one longer (2.14 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗