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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 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.99 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.04 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 2.71–3.07 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.22 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 2.73–2.87 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.08 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are one shorter (2.68 Å) and two longer (2.96 Å) Mg–Si bond lengths. 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 2.66–2.96 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 2.67–2.93 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.08 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 2.82–2.97 Å. In the twelfth 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 2.63–3.04 Å. In the thirteenth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.13 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 2.75–3.02 Å. In the fifteenth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.26 Å. In the sixteenth 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 2.78–3.24 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. There are one shorter (2.47 Å) and one longer (2.65 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.55 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.77 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 2.66 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.50 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the seventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.51 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.58 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. 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 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si16O32F by Materials Project

Si16O32F is Low Tridymite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are sixteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one SiO4F trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one SiO4F trigonal bipyramid. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the ninth Si site, Si is bonded to four O and one F atom to form corner-sharing SiO4F trigonal bipyramids. There is three shorter (1.66 Å) and one longer (1.80 Å) Si–O bond length. The Si–F bond length is 1.73 Å. In the tenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one SiO4F trigonal bipyramid. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twelfth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one SiO4F trigonal bipyramid. All Si–O bond lengths are 1.63 Å. In the fourteenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fifteenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the sixteenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Si atoms. In the second O site, O is bonded in a linear geometry to two Si atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a linear geometry to two Si atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-seventh O site, O is bonded in a linear geometry to two Si atoms. In the twenty-eighth O site, O is bonded in a linear geometry to two Si atoms. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. F is bonded in a single-bond geometry to one Si atom.

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 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.06 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 2.73–3.10 Å. In the third Mg site, Mg is bonded in a distorted trigonal pyramidal geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.92 Å. In the fourth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.87 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 2.73–2.99 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.05 Å. In the seventh 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 2.79–2.94 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.25 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.06 Å. In the tenth 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 2.78–3.10 Å. In the eleventh 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 2.77–3.04 Å. In the twelfth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.92 Å. In the thirteenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.06 Å. In the fourteenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.05 Å. In the fifteenth 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 2.86–2.94 Å. In the sixteenth 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 2.72–2.80 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 2.41–2.57 Å. 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 2.45 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.47 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.57 Å. In the sixth Si site, Si is bonded in a 2-coordinate geometry to six Mg and two Si atoms. In the seventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.47 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.53 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 is Magnesium tetraboride-like 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 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.12 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 2.66–3.05 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 2.71–2.91 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 2.68–2.91 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 2.70–2.88 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.13 Å. In the seventh 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 2.72–3.00 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.13 Å. In the ninth 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 tenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–2.98 Å. In the eleventh 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 2.69–2.83 Å. In the twelfth 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 2.69–3.15 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 2.76–3.00 Å. In the fourteenth 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 2.72–3.01 Å. In the fifteenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.97 Å. In the sixteenth 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 2.74–2.87 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.57 Å. In the second Si site, Si is bonded in a 8-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 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 2.44–2.80 Å. In the fourth 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 fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.49 Å. 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 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.50 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.76 Å. In the ninth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the tenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 is Magnesium tetraboride-like 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 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.87 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 2.80–3.12 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 2.67–2.93 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.00 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.19 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.02 Å. In the seventh 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 2.63–2.70 Å. In the eighth Mg site, Mg is bonded in a 1-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.13 Å. In the ninth 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 2.78–3.17 Å. In the tenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.97 Å. In the eleventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.01 Å. In the twelfth 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 2.77–3.18 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 2.66–2.94 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 2.70–2.91 Å. In the fifteenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.03 Å. In the sixteenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.01 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.63 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.37 Å) and one longer (2.46 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 (2.40 Å) and one longer (2.53 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.52 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.67 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. 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 six Mg and two Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.72 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 is Magnesium tetraboride-like 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 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.03 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.91 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 2.70–2.79 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 2.82–2.95 Å. In the fifth 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 2.76–3.06 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.95 Å. In the seventh 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 2.77–2.94 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.10 Å. In the ninth 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 2.66–3.19 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.12 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 2.71–2.77 Å. In the twelfth 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 2.68–3.12 Å. In the thirteenth Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.05 Å. In the fourteenth 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 2.73–3.03 Å. In the fifteenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.95 Å. In the sixteenth 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 2.80–2.95 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.68 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 (2.58 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.43 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.51 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.47 Å. 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 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.49 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two 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 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 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.96 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 2.74–2.89 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 2.68–2.95 Å. In the fourth 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 2.80–3.25 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 2.74–2.95 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.05 Å. In the seventh 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 2.79–3.30 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 2.72–2.89 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 2.69–2.83 Å. In the tenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.98 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 2.74–2.87 Å. In the twelfth 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 2.69–2.85 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 2.76–2.88 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 2.75–2.90 Å. In the fifteenth 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 sixteenth 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 2.84–3.16 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.38 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.58 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to six 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. The Si–Si bond length is 2.39 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the ninth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the eleventh Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 is Magnesium tetraboride-like 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 six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.91 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 2.67–3.02 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 2.71–2.92 Å. In the fourth 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 2.65–3.24 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.99 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.10 Å. In the seventh Mg site, Mg is bonded in a 11-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.04 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 2.79–2.97 Å. In the ninth 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 2.75–3.04 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.02 Å. In the eleventh 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 2.68–2.84 Å. In the twelfth 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 2.75–2.91 Å. In the thirteenth 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 2.66–2.90 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 2.82–2.91 Å. In the fifteenth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.08 Å. In the sixteenth 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 2.78–2.93 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.54 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.47 Å) and one longer (2.67 Å) Si–Si bond lengths. 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 2.42–2.72 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.54 Å. 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 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.48 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.71 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the tenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si 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 Na7Al12Si12H6ClO48 by Materials Project

Na7Al12Si12H6O48Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.92 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.92 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to one H and five O atoms. The Na–H bond length is 2.38 Å. There are a spread of Na–O bond distances ranging from 2.27–2.74 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to three O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.38–2.74 Å. The Na–Cl bond length is 2.55 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to one H and five O atoms. The Na–H bond length is 2.34 Å. There are a spread of Na–O bond distances ranging from 2.22–2.81 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to one H, three O, and one Cl atom. The Na–H bond length is 2.60 Å. There are a spread of Na–O bond distances ranging from 2.31–2.83 Å. The Na–Cl bond length is 2.53 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form distorted AlO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.88 Å. In the second Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.91 Å. In the third Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.95 Å. In the fourth Al site, Al is bonded to four O atoms to form distorted AlO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.90 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.92 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.77 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.78 Å) Al–O bond length. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.91 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 three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 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 four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.77 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.57–1.73 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.76 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.59–1.76 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.76 Å. There are six 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 0.98 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 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.99 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Al, one Si, and one H atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, one Si, and one H atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Al, one Si, and one H atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, one Al, one Si, and one H atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the seventh O site, O is bonded in a linear geometry to one Al and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Al, one Si, and one H atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two Na, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two Na, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirty-second O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirty-fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Na, one Al, and one Si atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-first O site, O is bonded in a bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-second O site, O is bonded in a 3-coordinate geometry to one Al, one Si, and one H atom. In the forty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the forty-sixth

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 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.97 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.06 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 2.74–2.96 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 2.72–3.01 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.11 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.26 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.96 Å. In the eighth 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 2.72–3.15 Å. In the ninth 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 2.70–3.09 Å. In the tenth 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 2.63–3.21 Å. In the eleventh 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 2.69–2.90 Å. In the twelfth 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 2.68–2.94 Å. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.16 Å. In the fourteenth 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 2.73–3.05 Å. In the fifteenth 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 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 2.82–2.98 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.47 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.80 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.56 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.55 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.45 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.68 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 7-coordinate geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.62 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.00 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.90 Å. In the third Mg site, Mg is bonded to seven Si atoms to form distorted MgSi7 square pyramids that share edges with two equivalent SiMg2Si5 pentagonal bipyramids and faces with two equivalent MgSi7 square pyramids. There are a spread of Mg–Si bond distances ranging from 2.75–3.23 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.08 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.04 Å. In the sixth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.99 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.17 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–2.99 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.54 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.45 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.45 Å) and one longer (2.73 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 2-coordinate geometry to two Mg and five Si atoms. There are one shorter (2.68 Å) and one longer (2.72 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the seventh Si site, Si is bonded to two equivalent Mg and five Si atoms to form distorted SiMg2Si5 pentagonal bipyramids that share edges with two equivalent MgSi7 square pyramids and faces with two equivalent SiMg2Si5 pentagonal bipyramids. There are a spread of Si–Si bond distances ranging from 2.53–2.70 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.51 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.55 Å. In the tenth Si site, Si is bonded in a 1-coordinate geometry to two Mg and five Si atoms. There are one shorter (2.62 Å) and one longer (2.73 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.61 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.61–3.22 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.88 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.01 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.08 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.13 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.97 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.04 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.05 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.44 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. The Si–Si bond length is 2.38 Å. In the fourth Si site, Si is bonded to one Mg and four Si atoms to form distorted corner-sharing SiMgSi4 trigonal bipyramids. There are two shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.35 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the seventh Si site, Si is bonded to one Mg and three Si atoms to form corner-sharing SiMgSi3 tetrahedra. The Si–Si bond length is 2.40 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.54 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.52 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.00 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.61–3.03 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two Mg and nine Si atoms. There are one shorter (3.05 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–3.08 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.11 Å. In the fifth Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 trigonal bipyramids that share corners with four equivalent SiMg4Si4 hexagonal bipyramids, corners with two equivalent SiMg3Si4 hexagonal pyramids, and corners with two equivalent MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.78–2.88 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.03 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.15 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.21 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.80 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.39 Å) and two longer (2.58 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.49 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to three Mg and four Si atoms to form distorted SiMg3Si4 hexagonal pyramids that share corners with two equivalent SiMg4Si4 hexagonal bipyramids, corners with two equivalent MgSi5 trigonal bipyramids, edges with two equivalent SiMg3Si4 hexagonal pyramids, and a faceface with one SiMg4Si4 hexagonal bipyramid. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.83 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.42 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.42 Å) and one longer (2.56 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to four Mg and four Si atoms to form distorted SiMg4Si4 hexagonal bipyramids that share corners with two equivalent SiMg3Si4 hexagonal pyramids, corners with four equivalent MgSi5 trigonal bipyramids, edges with two equivalent SiMg4Si4 hexagonal bipyramids, and a faceface with one SiMg3Si4 hexagonal pyramid. There are one shorter (2.49 Å) and two longer (2.54 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.56 Å) and two longer (2.66 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 1-coordinate geometry to five Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 is delta Molybdenum Boride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.26 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.92 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.06 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.20 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.08 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.13 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.06 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.01 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.60 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to two Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.71–2.87 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. There are one shorter (2.49 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.47 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.58 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.49 Å) and two longer (2.51 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.54 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.78 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to two Mg and six Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.21 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.99 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.14 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.08 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.02 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.16 Å. In the seventh Mg site, Mg is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.13 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.01 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.57 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.61 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to two Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.67–2.80 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.53 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.47 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.46 Å) and one longer (2.56 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.54 Å. In the tenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.76 Å. In the eleventh Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.77 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to one Mg and ten Si atoms. The Mg–Mg bond length is 3.16 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.20 Å. In the second Mg site, Mg is bonded in a rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.73 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.10 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.31 Å) and one longer (3.37 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.83–3.13 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.29 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.21 Å. In the seventh Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.06 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.17 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.38 Å) and two longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.47 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.79 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.36 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to one Mg and five Si atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 10-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.47 Å. In the ninth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.54 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. The Si–Si bond length is 2.37 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.11 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 2.60–3.00 Å. In the third Mg site, Mg is bonded to six Si atoms to form distorted edge-sharing MgSi6 octahedra. There are a spread of Mg–Si bond distances ranging from 2.72–2.89 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.18 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.13 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.17 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.96–3.08 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.93–3.20 Å. There are fourteen 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 2.41–2.53 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.46 Å) and one longer (2.74 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 1-coordinate geometry to one Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.79 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are one shorter (2.44 Å) and two longer (2.60 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. Both Si–Si bond lengths are 2.36 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.40 Å. In the seventh Si site, Si is bonded in a 2-coordinate geometry to two Mg and five Si atoms. The Si–Si bond length is 2.63 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. All Si–Si bond lengths are 2.48 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.42 Å) and two longer (2.52 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. Both Si–Si bond lengths are 2.49 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.45 Å. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms.

36 MATERIALS SCIENCE↗