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DOE OSTI2020

Materials Data on Mg16Al12Pt by Materials Project

Mg16PtAl12 is beta Plutonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.37 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.30 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.13 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two Mg, one Pt, and five Al atoms. The Mg–Pt bond length is 2.82 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.14 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Pt, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.14 Å. The Mg–Pt bond length is 2.94 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.30 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Pt, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.33 Å. The Mg–Pt bond length is 3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.14 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.23 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, one Pt, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.19 Å. The Mg–Pt bond length is 2.76 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.18 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.15 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Pt, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.23 Å. The Mg–Pt bond length is 3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.23 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and five Al atoms. There are one shorter (3.17 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.05 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.07 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Pt, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.14 Å. The Mg–Pt bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.24 Å. In the thirteenth Mg site, Mg is bonded in a 10-coordinate geometry to two Mg and seven Al atoms. There are a spread of Mg–Al bond distances ranging from 3.08–3.37 Å. In the fourteenth Mg site, Mg is bonded in a 2-coordinate geometry to three Mg, one Pt, and four Al atoms. The Mg–Pt bond length is 2.79 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.18 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.33 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.23 Å. In the sixteenth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg, one Pt, and five Al atoms. The Mg–Pt bond length is 3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.15 Å. Pt is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Pt–Al bond distances ranging from 2.60–2.64 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to seven Mg, one Pt, and three Al atoms. There are two shorter (2.73 Å) and one longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.73 Å) and one longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.68 Å) and two longer (2.72 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Pt, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.65 Å) and one longer (2.72 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.73 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.66 Å) and one longer (2.71 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. In the eleventh Al site, Al is bonded in a 1-coordinate geometry to five Mg, one Pt, and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Co3Sn10 by Materials Project

Mg2Co3Sn10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three Co and ten Sn atoms. There are one shorter (3.05 Å) and two longer (3.07 Å) Mg–Co bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.04–3.25 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three Co and ten Sn atoms. There are one shorter (3.05 Å) and two longer (3.11 Å) Mg–Co bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.04–3.25 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three Co and ten Sn atoms. All Mg–Co bond lengths are 3.07 Å. There are a spread of Mg–Sn bond distances ranging from 2.99–3.28 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to three Co and ten Sn atoms. There are two shorter (3.06 Å) and one longer (3.07 Å) Mg–Co bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.00–3.28 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to two Co and nine Sn atoms. There are one shorter (2.85 Å) and one longer (2.87 Å) Mg–Co bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.03–3.24 Å. In the sixth Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Co and nine Sn atoms. Both Mg–Co bond lengths are 2.88 Å. There are a spread of Mg–Sn bond distances ranging from 3.03–3.22 Å. In the seventh Mg site, Mg is bonded in a 11-coordinate geometry to two Co and nine Sn atoms. Both Mg–Co bond lengths are 2.87 Å. There are a spread of Mg–Sn bond distances ranging from 3.03–3.24 Å. In the eighth Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Co and nine Sn atoms. Both Mg–Co bond lengths are 2.87 Å. There are a spread of Mg–Sn bond distances ranging from 3.04–3.21 Å. In the ninth Mg site, Mg is bonded in a 11-coordinate geometry to two Co and nine Sn atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Mg–Co bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.02–3.23 Å. In the tenth Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Co and nine Sn atoms. Both Mg–Co bond lengths are 2.89 Å. There are a spread of Mg–Sn bond distances ranging from 3.02–3.24 Å. In the eleventh Mg site, Mg is bonded in a 11-coordinate geometry to two Co and nine Sn atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Mg–Co bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.03–3.23 Å. In the twelfth Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Co and nine Sn atoms. Both Mg–Co bond lengths are 2.90 Å. There are a spread of Mg–Sn bond distances ranging from 3.02–3.23 Å. There are sixteen inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three Mg and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.61–2.82 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three Mg and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.63–2.81 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to three Mg and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.61–2.79 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to three Mg and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.64–2.78 Å. In the fifth Co site, Co is bonded in a 9-coordinate geometry to three Mg and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.75 Å. In the sixth Co site, Co is bonded in a 9-coordinate geometry to three Mg and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.74 Å. In the seventh Co site, Co is bonded in a 9-coordinate geometry to three Mg and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.75 Å. In the eighth Co site, Co is bonded in a 9-coordinate geometry to three Mg and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.74 Å. In the ninth Co site, Co is bonded to six Sn atoms to form distorted CoSn6 pentagonal pyramids that share a cornercorner with one CoSn7 pentagonal bipyramid, corners with three CoSn6 pentagonal pyramids, and corners with two equivalent CoSn5 trigonal bipyramids. There are a spread of Co–Sn bond distances ranging from 2.57–2.69 Å. In the tenth Co site, Co is bonded to five Sn atoms to form distorted corner-sharing CoSn5 trigonal bipyramids. There are a spread of Co–Sn bond distances ranging from 2.51–2.66 Å. In the eleventh Co site, Co is bonded to six Sn atoms to form distorted CoSn6 pentagonal pyramids that share a cornercorner with one CoSn7 pentagonal bipyramid, corners with three CoSn6 pentagonal pyramids, and an edgeedge with one CoSn7 pentagonal bipyramid. There are a spread of Co–Sn bond distances ranging from 2.53–2.76 Å. In the twelfth Co site, Co is bonded to seven Sn atoms to form a mixture of distorted corner and edge-sharing CoSn7 pentagonal bipyramids. There are a spread of Co–Sn bond distances ranging from 2.60–2.84 Å. In the thirteenth Co site, Co is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.61–2.82 Å. In the fourteenth Co site, Co is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.82 Å. In the fifteenth Co site, Co is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.81 Å. In the sixteenth Co site, Co is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.81 Å. There are fifty-five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the eighth Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the ninth Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the tenth Sn site, Sn is bonded in a distorted trigonal pyramidal geometry to three Co and one Sn atom. The Sn–Sn bond length is 3.13 Å. In the eleventh Sn site, Sn is bonded in a 3-coordinate geometry to three Co and three Sn atoms. There are one shorter (2.96 Å) and two longer (3.01 Å) Sn–Sn bond lengths. In the twelfth Sn site, Sn is bonded in a 3-coordinate geometry to three Co and four Sn atoms. There are one shorter (2.93 Å) and three longer (3.03 Å) Sn–Sn bond lengths. In the thirteenth Sn site, Sn is bonded in a 3-coordinate geometry to three Co and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.92–3.04 Å. In the fourteenth Sn site, Sn is bonded in a 3-coordinate geometry to three Co and one Sn atom. In the fifteenth Sn site, Sn is bonded in a 3-coordinate geometry to three Co and one Sn atom. In the sixteenth Sn site, Sn is bonded in a 3-coordinate geometry to three Co and one Sn atom. In the seventeenth Sn site, Sn is bonded in a 3-coordinate geometry to three Co and one Sn atom. In the eighteenth Sn site, Sn is bonded in a 3-coordinate geometry to three Co and one Sn atom. In the nineteenth Sn site, Sn is bonded in a 2-coordinate geometry to two Co atoms. In the twentieth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the twenty-first Sn site, Sn is bonded in a 2-coordinate geometry to two Co atoms. In the twenty-second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the twenty-third Sn site, Sn is bonded in a distorted bent 150 degrees geometry to two Co atoms. In the twenty-fourth Sn site, Sn is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. In the twenty-fifth Sn site, Sn is bonded in a distorted bent 150 degrees geometry to two Co atoms. In the twenty-sixth Sn site, Sn is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. In the twenty-seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Mg, three Co, and one Sn atom. In the twenty-eighth Sn site, Sn is bonded in a 7-coordinate geometry to three Mg, three Co, and one Sn atom. In the twenty-ninth Sn site, Sn is bonded in a 7-coordinate geometry to three Mg, three Co, and one Sn atom. In the thirtieth Sn site, Sn is bonded in a 7-coordinate geometry to three Mg, three Co, and one Sn atom. In the thirty-first Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the thirty-second Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the thirty-third Sn site, Sn is bonded in a single-bond geometry to one Mg atom. In the thirty-fourth Sn site, Sn is bonded in a single-bond geometry to one Mg atom. In the thirty-fifth Sn site, Sn is bonded in a distorted single-bond geometry to one Mg atom. In the thirty-sixth Sn site, Sn is bonded in a distorted single-bond geometry to one Mg atom. In the thirty-seventh Sn site, Sn is bonded in a 3-coordinate geometry to three Mg atoms. In the thirty-eighth Sn site, Sn is bonded in a 3-coordinate geometry to three Mg atoms. In the thirty-ninth Sn site, Sn is bonded in a 3-coordinate geometry to three Mg atoms. In the fortieth Sn site, Sn is bonded in a 3-coordinate geometry to three Mg atoms. In the forty-first Sn site, Sn is bonded in a 6-coordinate geometry to four Mg and two Co atoms. In the forty-second Sn site, Sn is bonded in a 6-coordinate geometry to four Mg and two Co atoms. In the forty-third Sn site, Sn is bonded in a 6-coordinate geometry to four Mg and two Co atoms. In the forty-fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Mg and two Co atoms. In the forty-fifth Sn site, Sn is bonded in a 6-coordinate geometry to three Mg, two equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.97 Å. In the forty-sixth Sn site, Sn is bonded in a 6-coordinate geometry to three Mg, two Co, and one Sn atom. The Sn–Sn bond length is 2.97 Å. In the forty-seventh Sn site, Sn is bonded in a 6-coordinate geometry to three Mg, two equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the forty-eighth Sn site, Sn is bonded in a 6-coordinate geometry to three Mg, two Co, and one Sn atom. The Sn–Sn bond length is 2.97 Å. In the forty-ninth Sn site, Sn is bonded in a 6-coordinate geometry to three Mg, two equivalent Co, and one Sn atom. In the fiftieth Sn site, Sn is bonded in a 6-coordinate geometry to three Mg, two Co, and one Sn atom. In the fifty-first Sn site, Sn is bonded in a 6-coordinate geometry to three Mg, two equivalent Co, and one Sn atom. In the fifty-second Sn site, Sn is bonded in a 6-coordinate geometry to three Mg, two Co, and one Sn atom. In the fifty-third Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the fifty-fourth Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms. In the fifty-fifth Sn site, Sn is bonded in a 2-coordinate geometry to two Mg and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (2.93 Å) and one longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.65–3.09 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and four Si atoms. There are one shorter (3.08 Å) and one longer (3.25 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–2.91 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.10 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.17 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four 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 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.94 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and four Si atoms. There are one shorter (3.09 Å) and one longer (3.25 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the eighth Mg site, Mg is bonded to four Si atoms to form distorted MgSi4 trigonal pyramids that share a cornercorner with one MgMgSi4 tetrahedra and corners with two equivalent MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.73–3.00 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.13 Å. There are a spread of Mg–Si bond distances ranging from 2.71–2.86 Å. In the tenth Mg site, Mg is bonded in a distorted T-shaped geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.92 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–2.98 Å. In the twelfth Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.99 Å. In the thirteenth Mg site, Mg is bonded to one Mg and four Si atoms to form distorted MgMgSi4 tetrahedra that share corners with two equivalent MgMgSi4 tetrahedra and a cornercorner with one MgSi4 trigonal pyramid. The Mg–Mg bond length is 2.92 Å. There are one shorter (2.78 Å) and three longer (2.82 Å) Mg–Si bond lengths. In the fourteenth 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 2.82–3.13 Å. In the fifteenth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 2.96 Å. There are a spread of Mg–Si bond distances ranging from 2.69–3.04 Å. In the sixteenth 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 2.71–3.03 Å. In the seventeenth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.07 Å. In the eighteenth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.18 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.52 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.56 Å. In the fifth Si site, Si is bonded in a 5-coordinate geometry to five Mg atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.62 Å) and one longer (2.83 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the ninth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the tenth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg21FeSi12(HO16)3 by Materials Project

Mg21FeSi12(HO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.46 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.09 Å. In the fourth Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with two SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.93–2.35 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the sixth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with three SiO4 tetrahedra, corners with two equivalent SiO5 trigonal bipyramids, an edgeedge with one FeO5 square pyramid, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.03–2.31 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Mg–O bond distances ranging from 2.05–2.46 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with five SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.11 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.50 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.38 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with five SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. In the thirteenth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.32 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, edges with four MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.13–2.28 Å. In the fifteenth 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 1.97–2.03 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.51 Å. In the seventeenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Mg–O bond distances ranging from 2.03–2.30 Å. In the eighteenth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.26 Å. In the nineteenth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with six SiO4 tetrahedra and an edgeedge with one FeO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. In the twentieth Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent SiO4 tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. In the twenty-first Mg site, Mg is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.66 Å. Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with three SiO4 tetrahedra, corners with two equivalent SiO5 trigonal bipyramids, and edges with two MgO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Si–O bond distances ranging from 1.65–1.75 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Si–O bond distances ranging from 1.72–2.31 Å. In the fourth Si site, Si is bonded to five O atoms to form distorted SiO5 trigonal bipyramids that share a cornercorner with one MgO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.70–1.98 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–79°. There are a spread of Si–O bond distances ranging from 1.63–1.81 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO5 square pyramids, corners with three MgO5 square pyramids, and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent MgO5 square pyramids and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.73 Å. In the tenth Si site, Si is bonded to five O atoms to form SiO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with two equivalent FeO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.68–1.80 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra, a cornercorner with one MgO5 square pyramid, a cornercorner with one FeO5 square pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Si–O bond distances ranging from 1.61–1.74 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg3Si tetrahedra and edges with two equivalent OMg5 square pyramids. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a 5-coordinate geometry to three Mg and two Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Mg and two Si atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded to three Mg and one Si atom to form distorted OMg3Si tetrahedra that share a cornercorner with one OMg3FeSi trigonal bipyramid and a cornercorner with one OMg4 trigonal pyramid. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Mg and one Si atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Si atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Si atoms. In the sixteenth O site, O is bonded to four Mg atoms to form distorted OMg4 trigonal pyramids that share a cornercorner with one OMg3Si tetrahedra, a cornercorner with one OMg5 trigonal bipyramid, and an edgeedge with one OMg5 trigonal bipyramid. In the seventeenth O site, O is bonded in a water-like geometry to two Si atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Mg, one Si, and one H atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three Mg and one Si atom. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Mg, one Fe, and one Si atom. In the twenty-second O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Si atom. In the twenty-third O site, O is bonded in a T-shaped geometry to two Mg and one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 2.97 Å. There are a spread of Mg–Si bond distances ranging from 2.64–2.88 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.78–2.98 Å. In the third 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 2.66–3.02 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.10 Å. In the fifth 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 2.75–3.03 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 2.72–2.94 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.30 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.17 Å. In the eighth Mg site, Mg is bonded in a distorted tetrahedral geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.88 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 2.70–3.00 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.95 Å. In the eleventh 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 2.72–2.99 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.90 Å. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.06 Å. In the fourteenth 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 2.82–2.96 Å. In the fifteenth Mg site, Mg is bonded in a 5-coordinate geometry to two Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.08 Å. In the sixteenth 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 2.76–2.97 Å. In the seventeenth Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.04 Å. In the eighteenth 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 2.75–3.01 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.68 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the third Si site, Si is bonded in a 1-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Si7HO32 by Materials Project

Mg16Si7HO32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 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 four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.20 Å. In the third Mg site, Mg is bonded to six O atoms to form 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 1.98–2.19 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 2.08–2.17 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mg–O bond distances ranging from 1.99–2.18 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mg–O bond distances ranging from 1.99–2.18 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.34 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with five SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.21 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.44 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with five SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.96–2.13 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.92–2.19 Å. In the fourteenth Mg site, Mg is bonded in a 7-coordinate geometry to one H and six O atoms. The Mg–H bond length is 2.11 Å. There are a spread of Mg–O bond distances ranging from 1.98–2.26 Å. In the fifteenth Mg site, Mg is bonded in a 7-coordinate geometry to one H and six O atoms. The Mg–H bond length is 2.20 Å. There are a spread of Mg–O bond distances ranging from 1.99–2.25 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.92–2.18 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Si–O bond distances ranging from 1.66–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Si–O bond distances ranging from 1.65–1.76 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. There is three shorter (1.64 Å) and one longer (1.74 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–59°. There is three shorter (1.66 Å) and one longer (1.71 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Si–O bond distances ranging from 1.66–1.73 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Si–O bond distances ranging from 1.65–1.71 Å. In the seventh Si site, Si is bonded to four O atoms to form distorted SiO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Si–O bond distances ranging from 1.56–1.85 Å. H is bonded in a single-bond geometry to two Mg and one O atom. The H–O bond length is 1.00 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the second O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the third O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the fourth O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the seventeenth O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Si atom. In the nineteenth O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the twentieth O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three Mg, one Si, and one H atom. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded to one Mg and four Si atoms to form a mixture of distorted edge and corner-sharing MgMgSi4 tetrahedra. The Mg–Mg bond length is 3.35 Å. There are a spread of Mg–Si bond distances ranging from 2.69–2.86 Å. In the second 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 2.72–3.09 Å. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.82 Å. In the fourth Mg site, Mg is bonded to five Si atoms to form a mixture of distorted edge and corner-sharing MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.68–3.24 Å. In the fifth Mg site, Mg is bonded to one Mg and four Si atoms to form a mixture of distorted edge and corner-sharing MgMgSi4 tetrahedra. The Mg–Mg bond length is 3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.74–2.80 Å. In the sixth 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 2.76–3.19 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.16 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.04 Å. In the ninth 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 2.81–3.07 Å. In the tenth 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 2.76–2.92 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.80 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.72–2.82 Å. In the thirteenth 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 2.71–3.16 Å. In the fourteenth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.32 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.12 Å. In the fifteenth 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 2.81–2.92 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.09 Å. In the seventeenth 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 2.68–2.85 Å. In the eighteenth Mg site, Mg is bonded in a 4-coordinate geometry to six Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.10 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.67 Å. In the third Si site, Si is bonded in a distorted body-centered cubic geometry to six Mg and two Si atoms. The Si–Si bond length is 2.57 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.57 Å. In the fifth Si site, Si is bonded in a distorted body-centered cubic geometry to six Mg and two Si atoms. There are one shorter (2.64 Å) and one longer (2.73 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.49 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the ninth Si site, Si is bonded in a 6-coordinate geometry to nine Mg and one Si atom. In the tenth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.99 Å. In the second 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 2.78–2.84 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and five Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.20 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.04 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are two shorter (2.89 Å) and one longer (3.02 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.85–3.01 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.18 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.01 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.16 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.05 Å. There are a spread of Mg–Si bond distances ranging from 2.72–2.94 Å. In the tenth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.00 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.84 Å. In the twelfth 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 2.74–3.20 Å. In the thirteenth Mg site, Mg is bonded in a 11-coordinate geometry to six Mg and five Si atoms. The Mg–Mg bond length is 3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.25 Å. In the fourteenth Mg site, Mg is bonded in a 2-coordinate geometry to two Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.11 Å. In the fifteenth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.11 Å. In the sixteenth 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 2.84–3.08 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 2.46–2.69 Å. In the second 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 (2.69 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.37 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth 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 2.47–2.80 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.49 Å) and one longer (2.58 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 11-coordinate geometry to six Mg and two Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.54 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the tenth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the twelfth 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 Mg16Si8HO32 by Materials Project

Mg16Si8HO32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.14 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 six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.18 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 five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.18 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 four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.34 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. In the sixth Mg site, Mg is bonded to six O atoms to form 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 2.07–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Mg–O bond distances ranging from 2.06–2.20 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. In the ninth Mg site, Mg is bonded in a 7-coordinate geometry to one H and six O atoms. The Mg–H bond length is 2.10 Å. There are a spread of Mg–O bond distances ranging from 2.01–2.30 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.15 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.66–1.72 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Si–O bond distances ranging from 1.66–1.73 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Si–O bond distances ranging from 1.65–1.73 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Si–O bond distances ranging from 1.65–1.72 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is three shorter (1.66 Å) and one longer (1.73 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Si–O bond distances ranging from 1.66–1.73 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Si–O bond distances ranging from 1.63–1.75 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Si–O bond distances ranging from 1.65–1.74 Å. H is bonded in a single-bond geometry to one Mg and two O atoms. There is one shorter (1.03 Å) and one longer (1.77 Å) H–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the second O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the third O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the fourth O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Mg, one Si, and one H atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Mg, one Si, and one H atom. In the seventeenth O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the nineteenth O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the twentieth O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Si8HO32 by Materials Project

Mg16Si8HO32 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Mg–O bond distances ranging from 2.09–2.27 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Mg–O bond distances ranging from 2.06–2.68 Å. In the fourth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Mg–O bond distances ranging from 2.06–2.27 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to one H and five O atoms. The Mg–H bond length is 2.12 Å. There are a spread of Mg–O bond distances ranging from 1.95–2.25 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Mg–O bond distances ranging from 2.08–2.24 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Mg–O bond distances ranging from 2.09–2.27 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Mg–O bond distances ranging from 2.08–2.34 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.28 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Mg–O bond distances ranging from 2.07–2.26 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.62–1.75 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. H is bonded in a 2-coordinate geometry to one Mg and two O atoms. There is one shorter (1.06 Å) and one longer (1.56 Å) H–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the second O site, O is bonded to three Mg and one Si atom to form a mixture of distorted corner and edge-sharing OMg3Si tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to three Mg, one Si, and one H atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Mg, one Si, and one H atom. In the seventeenth O site, O is bonded to three Mg and one Si atom to form distorted edge-sharing OMg3Si tetrahedra. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the nineteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the twentieth O site, O is bonded in a distorted trigonal pyramidal geometry to three Mg and one Si atom. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Si8HO32 by Materials Project

Mg16Si8HO32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.24 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 six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.12 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 six MgO6 octahedra. There are one shorter (2.10 Å) and five longer (2.11 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 six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to one H and five O atoms. The Mg–H bond length is 2.01 Å. There are a spread of Mg–O bond distances ranging from 1.97–2.19 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.12 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.12 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.12 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are one shorter (2.10 Å) and five longer (2.11 Å) Mg–O bond lengths. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.34 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.12 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.69 Å) and one longer (1.70 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.69 Å) and one longer (1.70 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is three shorter (1.69 Å) and one longer (1.70 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.69 Å) and one longer (1.70 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. All Si–O bond lengths are 1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.69 Å) and one longer (1.70 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Si–O bond distances ranging from 1.67–1.72 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Si–O bond distances ranging from 1.65–1.78 Å. H is bonded in a distorted single-bond geometry to one Mg and two O atoms. There is one shorter (1.03 Å) and one longer (1.63 Å) H–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Mg, one Si, and one H atom. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a 5-coordinate geometry to three Mg, one Si, and one H atom. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Si8HO32 by Materials Project

Mg16Si8HO32 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mg–O bond distances ranging from 2.07–2.33 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the fourth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Mg–O bond distances ranging from 2.04–2.25 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mg–O bond distances ranging from 2.07–2.33 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Mg–O bond distances ranging from 2.09–2.25 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mg–O bond distances ranging from 2.12–2.20 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Mg–O bond distances ranging from 2.07–2.25 Å. In the fifteenth Mg site, Mg is bonded in a 7-coordinate geometry to one H and six O atoms. The Mg–H bond length is 2.03 Å. There are a spread of Mg–O bond distances ranging from 2.04–2.26 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mg–O bond distances ranging from 2.07–2.46 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Si–O bond distances ranging from 1.62–1.78 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. H is bonded in a single-bond geometry to one Mg and two O atoms. There is one shorter (1.02 Å) and one longer (1.73 Å) H–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal pyramidal geometry to three Mg and one Si atom. In the second O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si tetrahedra. In the third O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the fourth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Mg, one Si, and one H atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Mg and one Si atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the seventeenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the eighteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si tetrahedra. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twentieth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si tetrahedra. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a 5-coordinate geometry to three Mg, one Si, and one H atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded to one Mg and four Si atoms to form distorted MgMgSi4 tetrahedra that share a cornercorner with one SiMg8 hexagonal bipyramid, corners with two equivalent MgMgSi4 tetrahedra, and edges with two MgMgSi4 tetrahedra. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Si bond distances ranging from 2.77–2.86 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.73–2.94 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–2.79 Å. In the fourth 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 2.69–2.82 Å. In the fifth Mg site, Mg is bonded to one Mg and four Si atoms to form distorted MgMgSi4 tetrahedra that share a cornercorner with one SiMg8 hexagonal bipyramid, corners with three MgMgSi4 tetrahedra, and edges with two MgMgSi4 tetrahedra. The Mg–Mg bond length is 2.96 Å. There are a spread of Mg–Si bond distances ranging from 2.72–2.93 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.71–2.79 Å. In the seventh Mg site, Mg is bonded in a distorted T-shaped geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.82 Å. In the eighth 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 2.67–2.94 Å. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.93 Å. In the tenth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.70–2.84 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are two shorter (2.78 Å) and one longer (2.87 Å) Mg–Si bond lengths. In the twelfth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.83 Å. In the thirteenth 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 2.78–2.87 Å. In the fourteenth Mg site, Mg is bonded in a 3-coordinate geometry to five Mg and five Si atoms. The Mg–Mg bond length is 3.16 Å. There are a spread of Mg–Si bond distances ranging from 2.66–3.05 Å. In the fifteenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.89 Å. In the sixteenth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.14 Å. In the seventeenth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.83 Å. In the eighteenth 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 2.64–2.87 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.43 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the third Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.54 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to seven Mg atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the seventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the eighth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the ninth Si site, Si is bonded to eight Mg atoms to form distorted SiMg8 hexagonal bipyramids that share corners with two equivalent SiMg8 hexagonal bipyramids, corners with two MgMgSi4 tetrahedra, and an edgeedge with one SiMg8 hexagonal bipyramid. In the tenth Si site, Si is bonded to eight Mg atoms to form a mixture of distorted corner and edge-sharing SiMg8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Si8HO32 by Materials Project

Mg16Si8HO32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Mg–O bond distances ranging from 2.09–2.30 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Mg–O bond distances ranging from 2.08–2.29 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 2.04–2.25 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Mg–O bond distances ranging from 2.10–2.28 Å. In the twelfth Mg site, Mg is bonded in a 6-coordinate geometry to one H and five O atoms. The Mg–H bond length is 1.97 Å. There are a spread of Mg–O bond distances ranging from 1.93–2.28 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Mg–O bond distances ranging from 2.11–2.24 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Mg–O bond distances ranging from 2.06–2.25 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. H is bonded in a distorted single-bond geometry to one Mg and one O atom. The H–O bond length is 1.04 Å. There are thirty-one inequivalent O sites. In the first O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the second O site, O is bonded in a 4-coordinate geometry to three Mg and one Si atom. In the third O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the fourth O site, O is bonded in a distorted trigonal pyramidal geometry to three Mg and one Si atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. The O–Mg bond length is 2.14 Å. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. The O–Mg bond length is 2.20 Å. In the sixteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si tetrahedra. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Mg, one Si, and one H atom. In the eighteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the nineteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second 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 twenty-third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fifth 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 twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. The O–Mg bond length is 2.15 Å. In the thirty-first 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.02 Å. In the second Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.89 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. 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 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.02 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.04 Å. In the sixth Mg site, Mg is bonded in a distorted tetrahedral geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.85 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.36 Å. There are a spread of Mg–Si bond distances ranging from 2.76–2.87 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to seven Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.31 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.22 Å. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.07 Å. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.24 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–2.88 Å. In the twelfth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.94 Å. In the thirteenth 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 2.66–2.86 Å. In the fourteenth 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 2.77–3.08 Å. In the fifteenth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.18 Å. In the sixteenth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.08 Å. In the seventeenth Mg site, Mg is bonded in a 12-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.94 Å. In the eighteenth Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.13 Å. There are ten 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 (2.50 Å) and one longer (2.58 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the third 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 2.47–2.68 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and two Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the seventh Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.59 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the ninth Si site, Si is bonded in a 10-coordinate geometry to ten Mg atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mg12Fe(PO4)12 by Materials Project

Li9Mg12Fe(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.33 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.83–2.15 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.57 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. In the sixth Li site, Li is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.27 Å. In the seventh Li site, Li is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.57 Å. In the eighth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MgO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.21 Å. In the ninth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.40 Å. There are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.57 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.89–2.25 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.14 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.15 Å. In the fifth Mg site, Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share corners with two PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.96–2.01 Å. In the sixth Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.95–2.00 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Mg–O bond distances ranging from 1.85–2.03 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to one P and four O atoms. The Mg–P bond length is 2.71 Å. There are a spread of Mg–O bond distances ranging from 1.96–2.25 Å. In the ninth Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.89–2.04 Å. In the tenth Mg site, Mg is bonded to four O atoms to form distorted MgO4 tetrahedra that share a cornercorner with one MgO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.96–2.12 Å. In the eleventh Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.20 Å. In the twelfth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.02–2.09 Å. Fe is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.43 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.55–1.74 Å. In the second P site, P is bonded in a 3-coordinate geometry to one Mg and three O atoms. There are a spread of P–O bond distances ranging from 1.54–1.74 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO5 square pyramid, a cornercorner with one MgO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P site, P is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.58–1.64 Å. In the fifth P site, P is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.58–1.72 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and a cornercorner with one MgO4 trigonal pyramid. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. In the eighth P site, P is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the ninth P site, P is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.58 Å) and two longer (1.71 Å) P–O bond length. In the tenth P site, P is bonded in a trigonal planar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.48–1.51 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two MgO4 tetrahedra, and a cornercorner with one MgO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the twelfth P site, P is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Li and two Mg atoms. In the second O site, O is bonded in a trigonal planar geometry to one Li, one Mg, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Mg, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one P atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Mg, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Mg, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Li and two Mg atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one P, and one O atom. The O–O bond length is 1.49 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one P atom. In the tenth O site, O is bonded to one Li and three Mg atoms to form corner-sharing OLiMg3 tetrahedra. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Mg, and one P atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Li, one Mg, and one P atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to one Li, one Mg, and one P atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Mg, and one P atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Li, two Mg, and one O atom. The O–O bond length is 1.55 Å. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Mg, and one P atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Mg, one P, and one O atom. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Mg, and one P atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Mg, and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one P atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Li, one Mg, and one P atom. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Li and one Mg atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to two Mg and one P atom. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to two Mg and one P atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg, one P, and one O atom. The O–O bond length is 1.47 Å. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. The O–O bond length is 1.48 Å. In the twenty-seventh O site, O is bonded in a linear geometry to one Mg and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Mg, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to two Li and one P atom. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to one Li, one Mg, and one P atom. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Fe, and one P atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to one Li, one Mg, one Fe, and one P atom. In the thirty-third O site, O is bonded in a distorted T-shaped geometry to two Mg and one P atom. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Fe, and one P atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.51 Å. In the thirty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Mg, and one P atom. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to two Mg and one P atom. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one O atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the forty-first O site, O is bonded to one Li, two Mg, and one P atom to form distorted corner-sharing OLiMg2P trigonal pyramids. In the forty-second O site, O is bonded in a distorted bent 150 degrees geometry to two Mg and one O atom. In the forty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Mg, and one O atom. In the forty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Mg, one Fe, and one P atom. In the forty-fifth O site, O is bonded in a 4-coordinate geometry to one Li, two Mg, and one P atom. In the forty-sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one P atom. In the forty-seventh O site, O is bonded to one Li, two Mg, and one P atom to form distorted OLiMg2P tetrahedra that share a cornercorner with one OLiMg3 tetrahedra and a cornercorner with one OLiMg2P trigonal pyramid. In the forty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Mg, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Pd by Materials Project

Mg17PdAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Pd, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.16 Å. The Mg–Pd bond length is 2.82 Å. There are two shorter (2.98 Å) and two longer (3.22 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Pd, and six Al atoms. There are two shorter (3.01 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 3.51 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Pd, and eleven Al atoms. There are two shorter (3.08 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 3.09 Å. There are a spread of Mg–Al bond distances ranging from 3.10–3.23 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.15 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Pd, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.19 Å. The Mg–Pd bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.04 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to six Mg, one Pd, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.21 Å. The Mg–Pd bond length is 2.90 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.20 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.23 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Pd, and five Al atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 3.00 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.11 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.91–3.17 Å. Pd is bonded in a 11-coordinate geometry to nine Mg and three Al atoms. There are one shorter (2.57 Å) and two longer (2.68 Å) Pd–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Pd, and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Pd, and two Al atoms. Both Al–Al bond lengths are 2.69 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Rh by Materials Project

Mg17RhAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Rh, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.18 Å. The Mg–Rh bond length is 2.81 Å. There are two shorter (2.98 Å) and two longer (3.23 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Rh, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.21 Å. The Mg–Rh bond length is 3.43 Å. There are a spread of Mg–Al bond distances ranging from 3.10–3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.45 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.15 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are two shorter (3.02 Å) and one longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.17 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Rh, and eleven Al atoms. Both Mg–Mg bond lengths are 3.06 Å. The Mg–Rh bond length is 3.03 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.23 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Rh, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.19 Å. The Mg–Rh bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.03 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to six Mg, one Rh, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.22 Å. The Mg–Rh bond length is 2.88 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.19 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.24 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Rh, and five Al atoms. There are one shorter (3.04 Å) and one longer (3.08 Å) Mg–Mg bond lengths. The Mg–Rh bond length is 2.97 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.11 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.19 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.92–3.15 Å. Rh is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. There are one shorter (2.54 Å) and two longer (2.60 Å) Rh–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Rh, and two equivalent Al atoms. Both Al–Al bond lengths are 2.79 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.76 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Rh, and one Al atom. The Al–Al bond length is 2.69 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.75 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗