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DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 is delta Molybdenum Boride-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.06 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.21 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.07 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.84 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 2.40–2.54 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.56 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.54 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.76 Å. In the eighth 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 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 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.99 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 2.79–3.21 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 2.70–3.05 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.99 Å. In the 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 2.67–2.98 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 2.64–2.96 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.00 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.12 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.37 Å. 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 2.40 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.48 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. 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 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 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.14 Å. In the second 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 2.67–3.12 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 2.78–3.28 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 2.73–2.91 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 2.74–3.07 Å. In the sixth 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 2.74–3.19 Å. In the seventh 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 2.75–2.95 Å. In the eighth 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 2.76–3.24 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.59 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fifth Si site, Si is bonded in a 5-coordinate geometry to seven Mg and three Si atoms. The Si–Si bond length is 2.78 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.27 Å) and one longer (3.30 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.70–3.11 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and eight Si atoms. There are one shorter (3.24 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.16 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.16 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.22 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.48 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.49 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.47 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.73 Å. In the sixth Si site, Si is bonded to four Mg and four Si atoms to form distorted edge-sharing SiMg4Si4 hexagonal bipyramids. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the eighth 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 Na4Al3Si3ClO16 by Materials Project

Na4Al3Si3O16Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–3.01 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.36–3.09 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to five 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 3-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.96 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are three shorter (2.37 Å) and one longer (2.38 Å) Na–O bond lengths. In the sixth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.76 Å. In the seventh 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 2.44–2.96 Å. In the eighth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.98 Å. There are six 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 is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 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 four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 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 four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. 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 four AlO4 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 four AlO4 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 corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. 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 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 corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighteenth O site, O is bonded in a water-like geometry to one Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Na, one Al, and one Si atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted water-like geometry to one Na and one Cl atom. The O–Cl bond length is 1.49 Å. In the twenty-eighth O site, O is bonded in a distorted water-like geometry to one Na and one Cl atom. The O–Cl bond length is 1.49 Å. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to three Na and one Cl atom. The O–Cl bond length is 2.30 Å. In the thirty-second O site, O is bonded in a 2-coordinate geometry to two Na and one Cl atom. The O–Cl bond length is 1.50 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.14 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.59–3.15 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.14 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 2.75–3.16 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.48 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 (2.44 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 four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.47 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 1-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.38 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Al3Si3O16 by Materials Project

K3Al3Si3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.20 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.76–3.37 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.71–3.30 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.00 Å. In the fifth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.70–3.28 Å. In the sixth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.14 Å. There are six 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 is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. 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 is two shorter (1.74 Å) and two longer (1.76 Å) Al–O bond length. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 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 four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. 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 four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two 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 corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 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 AlO4 tetrahedra. There is two shorter (1.63 Å) and two 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 corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one K, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one K, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one K, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three K atoms. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to two K and one O atom. The O–O bond length is 1.30 Å. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two K and one O atom. The O–O bond length is 1.30 Å. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.30 Å. In the twenty-ninth O site, O is bonded in a trigonal non-coplanar geometry to three K atoms. In the thirtieth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.31 Å. In the thirty-first O site, O is bonded in a 3-coordinate geometry to two K and one O atom. In the thirty-second O site, O is bonded in a trigonal non-coplanar geometry to two K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Nb2Ga10(SiO7)6 by Materials Project

Ca9Nb2Ga10(SiO7)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.91 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.91 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.91 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.91 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 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 six GaO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six GaO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the third Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fourth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fifth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the ninth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the tenth Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Ga–O bond length. 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 three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 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 GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 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 three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 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 three GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the forty-first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 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 2.73–2.94 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.03 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.15 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.04 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.71 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. Both Si–Si bond lengths are 2.63 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.54 Å) and two longer (2.55 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 2.47–2.66 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.42 Å. In the seventh Si site, Si is bonded in a 1-coordinate geometry to three Mg and five Si atoms. In the eighth Si site, Si is bonded in a distorted body-centered cubic geometry to four Mg and four 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 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.19 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 2.71–3.13 Å. In the third Mg site, Mg is bonded in a distorted square pyramidal geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.91–3.03 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.90 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 2.70–2.86 Å. In the sixth 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 2.71–3.14 Å. In the seventh 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 2.73–2.99 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 2.70–3.02 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.54 Å. 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 2.48 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.70 Å. 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 K3Al3Si3(WO3)4 by Materials Project

(W)3K6W5Al6Si6O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of three tungsten molecules and one K6W5Al6Si6O24 framework. In the K6W5Al6Si6O24 framework, there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.95 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.38 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.01 Å. In the fourth K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.87 Å. In the fifth K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.87 Å. In the sixth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.00 Å. There are five inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a distorted single-bond geometry to one O2- atom. The W–O bond length is 2.24 Å. In the second W2+ site, W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.30 Å. In the third W2+ site, W2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) W–O bond lengths. In the fourth W2+ site, W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.39 Å. In the fifth W2+ site, W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.42 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.82 Å. There are six inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. In the third Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fifth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. In the sixth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Al3+, and one Si+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first 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 2.80–3.22 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.71–3.00 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.02 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.68 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. Both Si–Si bond lengths are 2.55 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.85 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.84 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.68 Å) and one longer (2.70 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 three Mg and five Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.27 Å. 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 2-coordinate geometry to three Mg and three Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.16 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.04 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to two Mg and six Si atoms. There are one shorter (2.93 Å) and one longer (3.06 Å) Mg–Mg bond lengths. 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 12-coordinate geometry to eight Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.23 Å. There are a spread of Mg–Si bond distances ranging from 2.87–3.15 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and three Si atoms. There are one shorter (3.00 Å) and one longer (3.27 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.88–3.18 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to four Mg and five Si atoms. There are one shorter (3.08 Å) and one longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.74–3.01 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.75–3.13 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.33 Å. There are six inequivalent Si sites. In the first 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 2.55–2.94 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.47 Å) and one longer (2.55 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 6-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.85 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 2.66 Å. In the sixth 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 MgSi2 by Materials Project

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.00 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and seven Si atoms. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Si bond distances ranging from 2.67–3.07 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.10 Å. In the fourth 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 2.68–3.11 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.41 Å) and one longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. All Si–Si bond lengths are 2.57 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.66 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three equivalent Mg and five Si atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. Both Si–Si bond lengths are 2.74 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four 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 MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first 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 2.78–3.12 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.87 Å. In the third 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 2.73–3.10 Å. In the fourth 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 2.81–3.20 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 two shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are two shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 5-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.78 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.34 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.35 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three 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 P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.09 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.18 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.29 Å. In the fourth Mg site, Mg is bonded to eight Si atoms to form distorted edge-sharing MgSi8 hexagonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.77–3.03 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.58 Å. In the second 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 2.46–2.80 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. Both Si–Si bond lengths are 2.42 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.39 Å) and two longer (2.42 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.54 Å. In the sixth Si site, Si is bonded in a 2-coordinate geometry to six Mg and three Si atoms. 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 four Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.33–3.20 Å. In the second 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 2.56–3.10 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 2.59–3.10 Å. In the fourth 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 2.59–2.80 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.27–2.42 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to four Mg and two equivalent Si atoms. There are one shorter (2.45 Å) and one longer (2.79 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 3-coordinate geometry to three Mg and two equivalent Si atoms. There are one shorter (2.51 Å) and one longer (2.78 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three equivalent Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.08–2.80 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 1.95 Å. In the sixth Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. In the eighth Si site, Si is bonded in a 3-coordinate geometry to two equivalent Mg and three 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 four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.72 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.94 Å. In the third 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 fourth 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 2.89–3.13 Å. In the fifth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.69–2.83 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.84 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.91 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.02 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.49 Å. 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 2.44 Å. 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 2.41 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 (2.42 Å) and one longer (2.51 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 6-coordinate geometry to two Mg and three Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.

36 MATERIALS SCIENCE↗