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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 eight 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 2.72–2.95 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 2.76–3.28 Å. In the third 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 2.77–2.93 Å. In the fourth 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 2.76–3.15 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 2.72–3.07 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 2.79–3.03 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 2.77–3.21 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.03 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to eight Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.56 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 (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fourth Si site, Si is bonded in a 3-coordinate geometry to four Mg and two Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Si19Rh30 by Materials Project

Sm6Rh30Si19 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Rh and six Si atoms. There are a spread of Sm–Rh bond distances ranging from 3.12–3.51 Å. There are a spread of Sm–Si bond distances ranging from 3.10–3.12 Å. In the second Sm site, Sm is bonded to six Rh and six Si atoms to form distorted SmSi6Rh6 cuboctahedra that share corners with two equivalent RhSmSi4 tetrahedra and faces with two equivalent SmSi6Rh6 cuboctahedra. There are a spread of Sm–Rh bond distances ranging from 3.11–3.13 Å. There are a spread of Sm–Si bond distances ranging from 3.10–3.12 Å. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.49 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to three Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.51 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.52 Å. In the fourth Rh site, Rh is bonded to one Sm and four Si atoms to form distorted RhSmSi4 tetrahedra that share corners with two equivalent SmSi6Rh6 cuboctahedra and corners with four equivalent RhSmSi4 tetrahedra. There are a spread of Rh–Si bond distances ranging from 2.33–2.44 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.67 Å. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Sm and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.38–2.53 Å. In the seventh Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.38–2.53 Å. In the eighth Rh site, Rh is bonded in a 4-coordinate geometry to three Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.51 Å. In the ninth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.43–2.50 Å. In the tenth Rh site, Rh is bonded in a 4-coordinate geometry to three Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.50 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the fourth Si site, Si is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi 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 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 second 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 2.83–3.17 Å. In the third 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 2.80–3.20 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 2.84–3.16 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 2.68–2.87 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 2.70–2.80 Å. There are six 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 (2.36 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.53 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.37 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si12CO24 by Materials Project

Si12CO24 is Low Tridymite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. 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 1.62–1.64 Å. In the second 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 third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the fourth 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 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 1.61–1.69 Å. In the sixth 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 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 1.61–1.70 Å. In the eighth 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. C is bonded in a single-bond geometry to one O atom. The C–O bond length is 1.77 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted T-shaped geometry to two Si and one C atom. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.17 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.11 Å. In the third Mg2+ site, Mg2+ is bonded to five Si+1.33- atoms to form corner-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.79–2.94 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.10 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are one shorter (2.38 Å) and two longer (2.46 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. There are one shorter (2.42 Å) and two longer (2.46 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.43 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 5-coordinate geometry to one Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.55 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.44 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. The Si–Si bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first 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 2.64–2.79 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 2.84–3.04 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 2.86–3.17 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 2.84–3.03 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 2.79–3.06 Å. There are six 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 (2.38 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.54 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.33 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.51 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to three Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 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 five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.04 Å. In the second 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 2.72–3.12 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 2.78–2.92 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 2.72–3.02 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 2.78–3.02 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 2.73–3.02 Å. There are six 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 (2.52 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. There are one shorter (2.46 Å) and one longer (2.52 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. The Si–Si bond length is 2.62 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi crystallizes in the monoclinic Cm 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 two equivalent Mg and six Si atoms. Both Mg–Mg bond lengths are 3.32 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.01 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 2.83–3.00 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 2.76–3.13 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. Both Mg–Mg bond lengths are 3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.87–3.23 Å. In the fifth Mg site, Mg is bonded to four Si atoms to form distorted MgSi4 tetrahedra that share corners with two equivalent MgSi4 tetrahedra and edges with two equivalent MgMg2Si4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.66–2.78 Å. In the sixth Mg site, Mg is bonded to two equivalent Mg and four Si atoms to form edge-sharing MgMg2Si4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.62–2.71 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.40 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.50 Å) and two longer (2.52 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.34 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. 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 2.57 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Al2(SiO4)3 by Materials Project

K2Al2(SiO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–3.15 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.70–3.10 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–3.13 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.72–3.09 Å. There are four inequivalent Al sites. In the first 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 1.75–1.77 Å. In the second 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 1.75–1.77 Å. In the third 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 1.75–1.77 Å. In the fourth 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 1.75–1.77 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 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 AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. 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 SiO4 tetrahedra and corners with three AlO4 tetrahedra. 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 a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. 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 a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two K, one Al, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two K, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two K, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two K, one Al, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K, one Al, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one K, one Al, and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one K, one Al, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one K, one Al, and one Si atom. 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 bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two K atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to two K atoms. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two K atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Zr2Si12O37 by Materials Project

(Na5Zr2(SiO3)12)2O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two water molecules and one Na5Zr2(SiO3)12 framework. In the Na5Zr2(SiO3)12 framework, there are three inequivalent Na sites. In the first 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 2.34–2.83 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 2.36–2.77 Å. In the third Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.07–2.14 Å. There are six 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 ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 27°. 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 a cornercorner with one ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. 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 two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one ZrO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. All Si–O bond lengths are 1.63 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Si atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent 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 in a distorted bent 120 degrees geometry to one Na and one Si atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two 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 Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Si atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first 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 2.67–3.06 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.91 Å. In the third 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 2.82–3.11 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 2.83–3.03 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 2.85–2.99 Å. There are six 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 (2.40 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.39 Å. 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 2.55–2.75 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.53 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi 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 seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.11 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 2.80–3.22 Å. In the third 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 2.80–2.92 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 2.80–2.98 Å. In the fifth Mg site, Mg is bonded to five Si atoms to form distorted corner-sharing MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.65–3.17 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 2.68–3.09 Å. There are six 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 (2.42 Å) and one longer (2.45 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 (2.46 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 (2.47 Å) and one longer (2.53 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first 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 2.70–2.84 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 2.80–3.03 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 2.83–3.15 Å. In the fourth 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 2.76–3.17 Å. In the fifth 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 2.82–3.21 Å. There are six 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 (2.43 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.38 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 (2.41 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three equivalent Si atoms. There are two shorter (2.50 Å) and one longer (2.53 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to three Mg and four Si atoms to form a mixture of distorted corner and edge-sharing SiMg3Si4 hexagonal pyramids. There are one shorter (2.34 Å) and one longer (2.60 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5LaSi6 by Materials Project

Ba5LaSi6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.48–3.55 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.49–3.82 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.39–3.52 Å. In the fourth Ba site, Ba is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.46–3.93 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.54 Å. La is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of La–Si bond distances ranging from 3.19–3.23 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Ba, two equivalent La, and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.45 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms. The Si–Si bond length is 2.46 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Ba and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first 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 2.71–2.80 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.21 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 2.78–2.92 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 2.84–3.07 Å. In the fifth 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 2.82–3.26 Å. There are six 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 (2.40 Å) and one longer (2.41 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. The Si–Si bond length is 2.40 Å. In the third 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 2.48–2.51 Å. In the fourth Si site, Si is bonded to three Mg and four Si atoms to form a mixture of distorted edge and corner-sharing SiMg3Si4 hexagonal pyramids. There are a spread of Si–Si bond distances ranging from 2.37–2.60 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.41 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to seven Mg and three equivalent 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 eight 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 2.65–2.90 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.75–2.85 Å. In the third Mg site, Mg is bonded to five Si atoms to form a mixture of distorted edge and corner-sharing MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.66–3.20 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 2.68–3.18 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 2.78–3.07 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form distorted MgSi4 tetrahedra that share corners with three MgSi5 tetrahedra, corners with three equivalent MgSi4 trigonal pyramids, and an edgeedge with one MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.60–2.84 Å. In the seventh Mg site, Mg is bonded to four Si atoms to form distorted MgSi4 tetrahedra that share corners with four MgSi5 tetrahedra, an edgeedge with one MgSi5 tetrahedra, and an edgeedge with one MgSi4 trigonal pyramid. There are a spread of Mg–Si bond distances ranging from 2.67–2.82 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.09 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a distorted pentagonal bipyramidal geometry to seven Mg atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.46 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Si9Ni7 by Materials Project

Sm4Ni7Si9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Si+2.22- atoms. There are a spread of Sm–Si bond distances ranging from 2.92–3.11 Å. In the second Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Si+2.22- atoms. There are a spread of Sm–Si bond distances ranging from 2.99–3.15 Å. There are five inequivalent Ni+1.71+ sites. In the first Ni+1.71+ site, Ni+1.71+ is bonded in a distorted water-like geometry to four Si+2.22- atoms. There are two shorter (2.30 Å) and two longer (2.83 Å) Ni–Si bond lengths. In the second Ni+1.71+ site, Ni+1.71+ is bonded to four Si+2.22- atoms to form a mixture of distorted corner and edge-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.28–2.33 Å. In the third Ni+1.71+ site, Ni+1.71+ is bonded in a 5-coordinate geometry to five Si+2.22- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.36 Å. In the fourth Ni+1.71+ site, Ni+1.71+ is bonded in a 6-coordinate geometry to six Si+2.22- atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.73 Å. In the fifth Ni+1.71+ site, Ni+1.71+ is bonded in a 5-coordinate geometry to five Si+2.22- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.52 Å. There are seven inequivalent Si+2.22- sites. In the first Si+2.22- site, Si+2.22- is bonded in a 9-coordinate geometry to four Sm2+, three Ni+1.71+, and two Si+2.22- atoms. Both Si–Si bond lengths are 2.49 Å. In the second Si+2.22- site, Si+2.22- is bonded in a 9-coordinate geometry to four Sm2+, four Ni+1.71+, and one Si+2.22- atom. The Si–Si bond length is 2.45 Å. In the third Si+2.22- site, Si+2.22- is bonded in a 8-coordinate geometry to four Sm2+ and four Ni+1.71+ atoms. In the fourth Si+2.22- site, Si+2.22- is bonded in a 8-coordinate geometry to four Sm2+ and four Ni+1.71+ atoms. In the fifth Si+2.22- site, Si+2.22- is bonded in a 2-coordinate geometry to four Sm2+, three Ni+1.71+, and two equivalent Si+2.22- atoms. In the sixth Si+2.22- site, Si+2.22- is bonded in a 2-coordinate geometry to four Sm2+, three Ni+1.71+, and two equivalent Si+2.22- atoms. In the seventh Si+2.22- site, Si+2.22- is bonded in a 11-coordinate geometry to four Sm2+, five Ni+1.71+, and two equivalent Si+2.22- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Si9B36C by Materials Project

Lu2B36Si7C(Si)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of four silicon molecules and one Lu2B36Si7C framework. In the Lu2B36Si7C framework, Lu3+ is bonded to twelve B+0.83- atoms to form corner-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.74–2.96 Å. There are twenty inequivalent B+0.83- sites. In the first B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.74–1.81 Å. The B–Si bond length is 2.05 Å. In the second B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.75–1.82 Å. The B–Si bond length is 2.02 Å. In the third B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.77–1.82 Å. The B–Si bond length is 2.09 Å. In the fourth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There is three shorter (1.79 Å) and one longer (1.82 Å) B–B bond length. The B–Si bond length is 2.04 Å. In the fifth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.78–1.83 Å. The B–Si bond length is 2.01 Å. In the sixth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There is two shorter (1.80 Å) and two longer (1.82 Å) B–B bond length. The B–Si bond length is 2.07 Å. In the seventh B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There is one shorter (1.75 Å) and two longer (1.77 Å) B–B bond length. The B–Si bond length is 2.04 Å. In the eighth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to two equivalent Lu3+, five B+0.83-, and one Si+3.11+ atom. There is one shorter (1.75 Å) and two longer (1.78 Å) B–B bond length. The B–Si bond length is 2.09 Å. In the ninth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There is two shorter (1.81 Å) and one longer (1.87 Å) B–B bond length. The B–Si bond length is 2.05 Å. In the tenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to two equivalent Lu3+, five B+0.83-, and one Si+3.11+ atom. There is two shorter (1.81 Å) and one longer (1.87 Å) B–B bond length. The B–Si bond length is 2.10 Å. In the eleventh B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.75–1.83 Å. In the twelfth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Lu3+ and six B+0.83- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) B–B bond length. In the thirteenth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Lu3+ and six B+0.83- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the fourteenth B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to six B+0.83- atoms. There is one shorter (1.69 Å) and two longer (1.82 Å) B–B bond length. In the fifteenth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Lu3+ and six B+0.83- atoms. There is one shorter (1.72 Å) and one longer (1.79 Å) B–B bond length. In the sixteenth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Lu3+ and six B+0.83- atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) B–B bond length. In the seventeenth B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to five B+0.83- and one Si+3.11+ atom. The B–Si bond length is 1.95 Å. In the eighteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. The B–Si bond length is 1.94 Å. In the nineteenth B+0.83- site, B+0.83- is bonded in a distorted single-bond geometry to five B+0.83- and one C4- atom. The B–C bond length is 1.63 Å. In the twentieth B+0.83- site, B+0.83- is bonded in a distorted single-bond geometry to five B+0.83- and one C4- atom. The B–C bond length is 1.62 Å. There are five inequivalent Si+3.11+ sites. In the first Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the second Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the third Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the fourth Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the fifth Si+3.11+ site, Si+3.11+ is bonded in a distorted tetrahedral geometry to three B+0.83- and one C4- atom. The Si–C bond length is 1.84 Å. C4- is bonded in a tetrahedral geometry to three B+0.83- and one Si+3.11+ atom.

36 MATERIALS SCIENCE↗