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DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.07 Å. In the second 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 2.73–3.05 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.19 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 2.68–2.97 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.05 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.10 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.48 Å) and one longer (2.59 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. Both Si–Si bond lengths are 2.51 Å. In the third 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 2.46–2.61 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. Both Si–Si bond lengths are 2.48 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. Both Si–Si bond lengths are 2.55 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.69–3.08 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and eight Si atoms. The Mg–Mg bond length is 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.16 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and six Si atoms. The Mg–Mg bond length is 3.31 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.16 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to four Mg and nine Si atoms. Both Mg–Mg bond lengths are 3.29 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and nine Si atoms. The Mg–Mg bond length is 2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.22 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.14 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.86 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 2.55–2.66 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 11-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.60–2.69 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. The Si–Si bond length is 2.89 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.66 Å. In the seventh Si site, Si is bonded in a 11-coordinate geometry to seven Mg and four Si atoms. In the eighth 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 Si5Ir3 by Materials Project

Ir3Si5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Ir–Si bond distances ranging from 2.37–2.52 Å. In the second Ir4+ site, Ir4+ is bonded in a 6-coordinate geometry to seven Si+2.40- atoms. There are a spread of Ir–Si bond distances ranging from 2.35–3.08 Å. In the third Ir4+ site, Ir4+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Ir–Si bond distances ranging from 2.41–2.84 Å. In the fourth Ir4+ site, Ir4+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Ir–Si bond distances ranging from 2.44–2.70 Å. In the fifth Ir4+ site, Ir4+ is bonded to six Si+2.40- atoms to form distorted corner-sharing IrSi6 octahedra. There are a spread of Ir–Si bond distances ranging from 2.37–2.50 Å. In the sixth Ir4+ site, Ir4+ is bonded to seven Si+2.40- atoms to form distorted IrSi7 hexagonal pyramids that share corners with three equivalent IrSi6 octahedra and an edgeedge with one IrSi7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Ir–Si bond distances ranging from 2.40–2.52 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 3-coordinate geometry to four Ir4+ and one Si+2.40- atom. The Si–Si bond length is 2.63 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ and four Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.73 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to five Ir4+ and one Si+2.40- atom. In the fourth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ atoms. In the fifth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ atoms. In the sixth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ and two Si+2.40- atoms. The Si–Si bond length is 2.74 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ and one Si+2.40- atom. In the ninth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to five Ir4+ and three Si+2.40- atoms. The Si–Si bond length is 2.71 Å. In the tenth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ and two Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMgSi2 by Materials Project

MgPrSi2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.77 Å) and two longer (2.78 Å) Mg–Si bond lengths. Pr is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Pr–Si bond distances ranging from 3.12–3.27 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. There are two shorter (2.77 Å) and two longer (2.78 Å) Si–Mg bond lengths. The Si–Si bond length is 2.33 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are one shorter (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. Both Si–Si bond lengths are 2.38 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are two shorter (3.12 Å) and four longer (3.27 Å) Si–Pr bond lengths. There are one shorter (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. All Si–Pr bond lengths are 3.22 Å. The Si–Si bond length is 2.33 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. All Si–Pr bond lengths are 3.22 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. There are two shorter (2.77 Å) and two longer (2.78 Å) Si–Mg bond lengths. All Si–Pr bond lengths are 3.22 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are two shorter (3.12 Å) and four longer (3.27 Å) Si–Pr bond lengths. There are one shorter (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al12Si12Ag16S5O48 by Materials Project

Ag16Al12Si12S5O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ag sites. In the first Ag site, Ag is bonded to one S and three O atoms to form distorted AgSO3 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The Ag–S bond length is 2.43 Å. There are a spread of Ag–O bond distances ranging from 2.46–2.53 Å. In the second Ag site, Ag is bonded to one S and three O atoms to form AgSO3 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The Ag–S bond length is 2.40 Å. There are a spread of Ag–O bond distances ranging from 2.35–2.40 Å. In the third Ag site, Ag is bonded to one S and three O atoms to form AgSO3 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The Ag–S bond length is 2.41 Å. There are two shorter (2.36 Å) and one longer (2.41 Å) Ag–O bond lengths. In the fourth Ag site, Ag is bonded to one S and three O atoms to form distorted AgSO3 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The Ag–S bond length is 2.57 Å. There are a spread of Ag–O bond distances ranging from 2.46–2.49 Å. In the fifth Ag site, Ag is bonded in a distorted rectangular see-saw-like geometry to one S and three O atoms. The Ag–S bond length is 2.40 Å. There are a spread of Ag–O bond distances ranging from 2.51–2.59 Å. In the sixth Ag site, Ag is bonded in a rectangular see-saw-like geometry to one S and three O atoms. The Ag–S bond length is 2.42 Å. There are a spread of Ag–O bond distances ranging from 2.55–2.61 Å. In the seventh Ag site, Ag is bonded to one S and three O atoms to form distorted AgSO3 trigonal pyramids that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. The Ag–S bond length is 2.40 Å. There are a spread of Ag–O bond distances ranging from 2.51–2.57 Å. In the eighth Ag site, Ag is bonded in a rectangular see-saw-like geometry to one S and three O atoms. The Ag–S bond length is 2.40 Å. There are a spread of Ag–O bond distances ranging from 2.51–2.62 Å. In the ninth Ag site, Ag is bonded in a rectangular see-saw-like geometry to one S and three O atoms. The Ag–S bond length is 2.42 Å. There are a spread of Ag–O bond distances ranging from 2.50–2.61 Å. In the tenth Ag site, Ag is bonded in a rectangular see-saw-like geometry to one S and three O atoms. The Ag–S bond length is 2.41 Å. There are a spread of Ag–O bond distances ranging from 2.50–2.60 Å. In the eleventh Ag site, Ag is bonded in a rectangular see-saw-like geometry to one S and three O atoms. The Ag–S bond length is 2.40 Å. There are a spread of Ag–O bond distances ranging from 2.52–2.64 Å. In the twelfth Ag site, Ag is bonded to one S and three O atoms to form distorted AgSO3 trigonal pyramids that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. The Ag–S bond length is 2.41 Å. There are one shorter (2.50 Å) and two longer (2.54 Å) Ag–O bond lengths. In the thirteenth Ag site, Ag is bonded to one S and three O atoms to form AgSO3 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The Ag–S bond length is 2.41 Å. There are a spread of Ag–O bond distances ranging from 2.35–2.41 Å. In the fourteenth Ag site, Ag is bonded in a rectangular see-saw-like geometry to one S and three O atoms. The Ag–S bond length is 2.41 Å. There are a spread of Ag–O bond distances ranging from 2.45–2.64 Å. In the fifteenth Ag site, Ag is bonded in a rectangular see-saw-like geometry to one S and three O atoms. The Ag–S bond length is 2.40 Å. There are a spread of Ag–O bond distances ranging from 2.51–2.56 Å. In the sixteenth Ag site, Ag is bonded to one S and three O atoms to form AgSO3 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The Ag–S bond length is 2.41 Å. There are a spread of Ag–O bond distances ranging from 2.34–2.40 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with four SiO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AgSO3 tetrahedra, corners with four SiO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AgSO3 tetrahedra, corners with four SiO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AgSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.77 Å) Al–O bond length. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AgSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AgSO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with four SiO4 tetrahedra, and corners with two AgSO3 trigonal pyramids. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and a cornercorner with one AgSO3 trigonal pyramid. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AgSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.77 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 two AgSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra and corners with four AlO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 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 two AgSO3 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AgSO3 tetrahedra, corners with four AlO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with four AlO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. All Si–O bond lengths are 1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AgSO3 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.63 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 a cornercorner with one AgSO3 tetrahedra, corners with four AlO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. There is three shorter (1.64 Å) and one longer (1.65 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 two AgSO3 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with four AlO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AgSO3 tetrahedra and corners with four AlO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 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 two AgSO3 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with four AlO4 tetrahedra, and corners with two AgSO3 trigonal pyramids. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are five inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to two Ag and one S atom. The S–S bond length is 1.97 Å. In the second S site, S is bonded in a tetrahedral geometry to four Ag atoms. In the third S site, S is bonded in a tetrahedral geometry to four Ag atoms. In the fourth S site, S is bonded in a tetrahedral geometry to four Ag atoms. In the fifth S site, S is bonded in a 3-coordinate geometry to two Ag and one S atom. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ag, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ag, one Al, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ag, one Al, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ag, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ag, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ag, one Al, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ag, one Al, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ag, one Al, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ag, one Al, and one Si atom. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na17Zr12Si11P7O72 by Materials Project

Na17Zr12Si11P7O72 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Na sites. In the first Na site, Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–3.04 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.86 Å. In the fourth 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 2.43–2.59 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.86 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.71 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–3.01 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.93 Å. In the ninth 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 2.48–2.64 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.86 Å. In the eleventh 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 2.34–2.98 Å. In the twelfth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.85 Å. In the thirteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.98 Å. In the fourteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.84 Å. In the fifteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.76 Å. In the sixteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. In the seventeenth Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.42 Å. There are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.30 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.23 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.26 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.27 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.23 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.29 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.28 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.26 Å. In the ninth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.30 Å. In the tenth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.26 Å. In the eleventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.28 Å. In the twelfth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.25 Å. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–41°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There is three shorter (1.63 Å) and one longer (1.65 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There is one shorter (1.63 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 ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are seven inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–41°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–35°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal bipyramidal geometry to three Na, one Zr, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one Si atom. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three Na, one Zr, and one Si atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one P atom. In the twentieth O site, O is

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 Mg3Si4 by Materials Project

Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.11 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.23 Å. In the third 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 2.74–3.03 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.14 Å. In the fifth 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 2.64–3.17 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.00 Å. There are eight 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 2.40–2.56 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. Both Si–Si bond lengths are 2.45 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.42 Å) and one longer (2.51 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.47 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the sixth 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 one longer (2.50 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and two equivalent Si atoms. In the eighth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.12 Å. There are a spread of Mg–Si bond distances ranging from 2.74–2.98 Å. In the second 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 2.78–3.12 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (3.15 Å) and one longer (3.35 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.69–2.91 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.09 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.14 Å. 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 3-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.19 Å. There are eight 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 a spread of Si–Si bond distances ranging from 2.38–2.45 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.37 Å) and one longer (2.43 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 (2.41 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.47 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. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.45 Å. In the seventh Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. In the eighth 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 Mg3Si4 by Materials Project

Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.09 Å. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.16 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.20 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.18 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 2.72–2.88 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 2.71–2.88 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to two Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.12 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.41 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are two shorter (2.40 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.55 Å) and one longer (2.57 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Si–Si bond lengths. 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 6-coordinate geometry to two Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.83–3.05 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 2.68–2.93 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.16 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.98 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to three Mg and four Si atoms to form distorted edge-sharing SiMg3Si4 hexagonal pyramids. There are a spread of Si–Si bond distances ranging from 2.40–2.50 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. Both Si–Si bond lengths are 2.37 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.45 Å) and one longer (2.65 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.46 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.52 Å) and one longer (2.77 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to one Mg and five Si atoms. The Si–Si bond length is 2.56 Å. In the eighth 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 NaMg3(SiO3)4 by Materials Project

NaMg3(SiO3)4 is Esseneite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.94 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.85 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.29 Å. In the fourth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with five MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 1.98–2.14 Å. In the sixth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with four SiO4 tetrahedra, edges with three MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.50 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 three MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There is two shorter (1.62 Å) and two longer (1.69 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 three MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Si–O bond distances ranging from 1.58–1.70 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Si–O bond distances ranging from 1.58–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Si atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.59 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the seventh 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 eighth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si tetrahedra. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two 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 3-coordinate geometry to one Mg and two Si atoms. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Si atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to one Na, two 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 2-coordinate geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Si atoms. In the twenty-third 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-fourth 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 Na8Nb4Si16O53 by Materials Project

Na8Nb4Si16O51O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Na8Nb4Si16O51 framework. In the Na8Nb4Si16O51 framework, there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.91 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.40–3.02 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.92 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.81–2.17 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.81–2.17 Å. There are eight inequivalent Si sites. In the first 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 1.61–1.64 Å. In the second 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 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Nb, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Nb, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na, one Nb, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na, one Si, and one O atom. The O–O bond length is 2.09 Å. In the thirteenth O site, O is bonded in a linear geometry to two Si atoms. In the fourteenth O site, O is bonded in a linear geometry to two Si atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Nb, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two Na and one Nb atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one Nb atom. 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 distorted single-bond geometry to one O atom. In the twenty-sixth O site, O is bonded in a linear geometry to two equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 tetrahedra that share corners with three equivalent SiSi4 tetrahedra and corners with two equivalent SiMg2Si3 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.67–3.23 Å. In the second 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 2.73–3.17 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 2.65–2.96 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.16 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.37 Å) and two longer (2.39 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.35 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to two Mg and three Si atoms to form distorted SiMg2Si3 trigonal bipyramids that share corners with two equivalent MgSi5 tetrahedra and corners with two equivalent SiSi4 tetrahedra. There are one shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the sixth Si site, Si is bonded to four Si atoms to form distorted SiSi4 tetrahedra that share corners with three equivalent MgSi5 tetrahedra and corners with two equivalent SiMg2Si3 trigonal bipyramids. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.38 Å. In the eighth Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.30 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 2.69–3.03 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 2.70–2.96 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.15 Å. In the fifth 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 2.69–3.08 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.03 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.47 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.40 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.49 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.45 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the eighth 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 MgSi2 by Materials Project

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and eleven Si atoms. There are one shorter (3.03 Å) and one longer (3.28 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.70–3.30 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.20 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 2.70–3.04 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.18 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to two Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.83 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 2.44–2.77 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.54 Å) and one longer (2.64 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.84 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.46 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 10-coordinate geometry to three Mg and seven Si atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 4-coordinate geometry to three Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Zr3Si16Sn(H4O13)4 by Materials Project

Na8Zr3SnSi16(H4O13)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.47 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.47 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.09 Å) and four longer (2.13 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.14 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.14 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.11 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 two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight 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 0.98 Å. In the fourth 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 fifth 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 sixth 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 seventh 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 eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-fifth O site, O is bonded in a linear geometry to two Si atoms. In the twenty-sixth O site, O is bonded in a linear geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.15 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.08 Å. In the third 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 2.69–3.13 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.03 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.12 Å. In the sixth 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 2.70–3.16 Å. There are eight 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 2.35–2.38 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.35 Å) and one longer (2.37 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 2.35 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 (2.37 Å) and one longer (2.47 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.34 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

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