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DOE OSTI2020

Materials Data on Dy3Fe2Si7 by Materials Project

Dy3Fe2Si7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Dy–Fe bond lengths are 3.21 Å. There are a spread of Dy–Si bond distances ranging from 3.00–3.11 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Dy–Fe bond lengths are 3.19 Å. There are a spread of Dy–Si bond distances ranging from 3.02–3.10 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to two Fe and twelve Si atoms. There are one shorter (3.12 Å) and one longer (3.13 Å) Dy–Fe bond lengths. There are a spread of Dy–Si bond distances ranging from 2.90–3.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five Dy and five Si atoms. There are four shorter (2.23 Å) and one longer (2.28 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five Dy and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.24–2.28 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four Dy, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.71 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Dy, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to four Dy, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.70 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Dy, one Fe, and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 2-coordinate geometry to four Dy and two equivalent Fe atoms. In the sixth Si site, Si is bonded in a 4-coordinate geometry to four equivalent Dy and four Si atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to four Dy and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(Si3O11)2 by Materials Project

Ca5(Si3O11)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.94 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with four SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.49 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.85 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.67 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.65 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 equivalent CaO7 hexagonal pyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third 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 1.61–1.68 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 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and 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 bent 120 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the sixth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the twelfth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a linear geometry to two Si atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the twenty-first O site, O is bonded in a single-bond geometry to one Ca atom. In the twenty-second O site, O is bonded in a water-like geometry to one Ca and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.16–2.72 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and two Si atoms. The Mg–Mg bond length is 2.24 Å. There are one shorter (2.22 Å) and one longer (2.26 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 1.75–2.56 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.36–3.15 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and two Si atoms. There are one shorter (2.13 Å) and one longer (2.31 Å) Mg–Si bond lengths. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and two Si atoms. There are one shorter (2.55 Å) and one longer (2.79 Å) Mg–Si bond lengths. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to one Mg and one Si atom. The Si–Si bond length is 2.32 Å. In the second Si site, Si is bonded in a 5-coordinate geometry to three Mg and two Si atoms. The Si–Si bond length is 2.08 Å. In the third Si site, Si is bonded in a distorted single-bond geometry to two Mg atoms. In the fourth Si site, Si is bonded in a distorted single-bond geometry to two Mg atoms. In the fifth Si site, Si is bonded in a 1-coordinate geometry to three Mg atoms. In the sixth Si site, Si is bonded in a 2-coordinate geometry to three Mg atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to two Mg atoms. In the eighth Si site, Si is bonded in a distorted single-bond geometry to one Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScFeSi2 by Materials Project

ScFeSi2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Fe and eight Si atoms. There are two shorter (2.97 Å) and two longer (3.02 Å) Sc–Fe bond lengths. There are a spread of Sc–Si bond distances ranging from 2.76–2.90 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to four Fe and seven Si atoms. There are two shorter (3.00 Å) and two longer (3.01 Å) Sc–Fe bond lengths. There are a spread of Sc–Si bond distances ranging from 2.69–2.83 Å. In the third Sc site, Sc is bonded in a 8-coordinate geometry to four Fe and eight Si atoms. There are two shorter (2.92 Å) and two longer (2.99 Å) Sc–Fe bond lengths. There are a spread of Sc–Si bond distances ranging from 2.75–2.88 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to four Sc and six Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.49 Å. In the second Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Si atoms to form a mixture of distorted corner, edge, and face-sharing FeSc4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.47 Å. In the third Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Si atoms to form a mixture of distorted corner, edge, and face-sharing FeSc4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. There are four shorter (2.42 Å) and two longer (2.48 Å) Fe–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Sc, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four Sc, two equivalent Fe, and two equivalent Si atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three Sc and four Fe atoms. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Sc, three Fe, and one Si atom. The Si–Si bond length is 2.37 Å. In the fifth Si site, Si is bonded in a 12-coordinate geometry to four Sc and four Fe atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three equivalent Sc, three Fe, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSi3Ni by Materials Project

ScNiSi3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.90–3.04 Å. In the second Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.90–3.03 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Ni–Si bond distances ranging from 2.20–2.25 Å. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Ni–Si bond distances ranging from 2.20–2.25 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Sc2+, one Ni2+, and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.33 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sc2+, two equivalent Ni2+, and five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.72 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Sc2+, one Ni2+, and two equivalent Si+1.33- atoms. In the fourth Si+1.33- site, Si+1.33- is bonded in a 3-coordinate geometry to two equivalent Sc2+, two equivalent Ni2+, and five Si+1.33- atoms. All Si–Si bond lengths are 2.72 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sc2+, two equivalent Ni2+, and five Si+1.33- atoms. The Si–Si bond length is 2.37 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sc2+, two equivalent Ni2+, and five Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11(MgSi5)2 by Materials Project

Sr11(MgSi5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sr–Si bond distances ranging from 3.24–3.34 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sr–Si bond distances ranging from 3.36–3.53 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Sr–Si bond distances ranging from 3.18–3.31 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sr–Si bond distances ranging from 3.24–3.43 Å. In the fifth Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent Mg and six Si atoms. There are one shorter (3.44 Å) and two longer (3.50 Å) Sr–Mg bond lengths. There are a spread of Sr–Si bond distances ranging from 3.24–3.45 Å. In the sixth Sr site, Sr is bonded in a square co-planar geometry to four Si atoms. There are two shorter (3.35 Å) and two longer (3.38 Å) Sr–Si bond lengths. Mg is bonded to three equivalent Sr and four Si atoms to form a mixture of distorted edge and face-sharing MgSr3Si4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.81–2.94 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two Si atoms. There are one shorter (2.46 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 eight Sr and one Si atom. The Si–Si bond length is 2.46 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Sr, one Mg, and two Si atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two Si atoms. The Si–Si bond length is 2.47 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Sr and three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 is Magnesium tetraboride-like structured and 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 seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.04 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.11 Å. In the third 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 2.81–3.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to seven Si+1.33- atoms to form distorted edge-sharing MgSi7 octahedra. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.58 Å. In the second 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 2.46 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. There are one shorter (2.40 Å) and one longer (2.47 Å) Si–Si bond lengths. In the fourth 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 a spread of Si–Si bond distances ranging from 2.37–2.45 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- 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 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.09 Å. In the second Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.06 Å. In the third 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 2.70–3.09 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.06 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.62 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.39 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+1.33- atoms. There are one shorter (2.39 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.61 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2(Si2O7)3 by Materials Project

CaAl2(Si2O7)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.78 Å. There are two 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 1.73–1.78 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 is two shorter (1.73 Å) and two longer (1.78 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 two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 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 two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth 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 are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 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. There are twenty-one 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 3-coordinate geometry to one Ca, 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 bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. 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 120 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 distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one Ca atom. In the twenty-first O site, O is bonded in a single-bond geometry to one Ca atom.

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 3-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.20 Å. In the second Mg2+ site, Mg2+ is bonded in a 11-coordinate geometry to eleven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.05 Å. In the third Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.21 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 11-coordinate geometry to eleven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.04 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 11-coordinate geometry to six Mg2+ and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.58–2.68 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four equivalent Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.50 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.68 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 11-coordinate geometry to six Mg2+ and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.64 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four equivalent Mg2+ and four Si+1.33- atoms. In the sixth Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 is delta Molybdenum Boride-like structured and 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 6-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.21 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.21 Å. In the third 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 2.72–3.16 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.21 Å. There are six inequivalent Si+1.33- sites. In the first 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 a spread of Si–Si bond distances ranging from 2.43–2.54 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 11-coordinate geometry to seven Mg2+ and four Si+1.33- atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to five Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.56 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five equivalent Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.68 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrFeSi2 by Materials Project

ZrFeSi2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to four Fe and seven Si atoms. There are two shorter (3.01 Å) and two longer (3.04 Å) Zr–Fe bond lengths. There are a spread of Zr–Si bond distances ranging from 2.69–2.88 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Fe and eight Si atoms. Both Zr–Fe bond lengths are 2.93 Å. There are a spread of Zr–Si bond distances ranging from 2.72–2.87 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Fe and eight Si atoms. There are two shorter (2.95 Å) and two longer (3.07 Å) Zr–Fe bond lengths. There are a spread of Zr–Si bond distances ranging from 2.77–2.90 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Zr and six Si atoms. There are a spread of Fe–Si bond distances ranging from 2.32–2.51 Å. In the second Fe site, Fe is bonded to four Zr, two equivalent Fe, and six Si atoms to form a mixture of distorted face, edge, and corner-sharing FeZr4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.57 Å. There are a spread of Fe–Si bond distances ranging from 2.43–2.48 Å. In the third Fe site, Fe is bonded to four Zr, two equivalent Fe, and six Si atoms to form a mixture of distorted face, edge, and corner-sharing FeZr4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.57 Å. There are four shorter (2.41 Å) and two longer (2.46 Å) Fe–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four Zr and four Fe atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to three Zr, three Fe, and one Si atom. The Si–Si bond length is 2.36 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent Zr, three Fe, and one Si atom. In the fourth Si site, Si is bonded in a 12-coordinate geometry to four Zr, two equivalent Fe, and two equivalent Si atoms. There are one shorter (2.51 Å) and one longer (2.63 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to six Zr, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.57 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Zr and four Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZrSi6O17 by Materials Project

CaZrSi6O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with two SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.51 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CaO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.22 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 three SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.61–1.65 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, corners with three SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 23°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. 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 CaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to 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 bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Ca and two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Ca atom. In the eighteenth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2(Si3O10)2 by Materials Project

CaAl2(Si3O10)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with two SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.79 Å. There are two 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 and an edgeedge with one CaO8 hexagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one CaO8 hexagonal bipyramid. There is two shorter (1.72 Å) and two longer (1.80 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 a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO8 hexagonal bipyramid, corners with two equivalent AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO8 hexagonal bipyramid. 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 CaO8 hexagonal bipyramid, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are twenty 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 2-coordinate geometry to one Ca, one Al, and one Si 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 distorted trigonal planar geometry to one Ca, one Al, and one Si atom. 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 distorted bent 150 degrees geometry to one Ca, one Al, and one Si atom. 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 distorted trigonal planar geometry to one Ca, one Al, and one Si atom. 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 one Al and one Si atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a single-bond geometry to one Ca atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the nineteenth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 is Magnesium tetraboride-like structured and 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 6-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.20 Å. In the second Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.22 Å. In the third 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 2.76–2.99 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.89 Å. There are six inequivalent Si+1.33- sites. In the first 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 a spread of Si–Si bond distances ranging from 2.47–2.55 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to three Mg2+ and four Si+1.33- atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Si–Si bond lengths. In the third 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 a spread of Si–Si bond distances ranging from 2.43–2.53 Å. In the fourth 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 a spread of Si–Si bond distances ranging from 2.45–2.52 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 is Magnesium tetraboride-like structured and 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 3-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.14 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.12 Å. In the third 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 2.72–3.17 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.19 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are one shorter (2.39 Å) and three longer (2.44 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 (2.38 Å) and two longer (2.42 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 2.47 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+1.33- atoms. The Si–Si bond length is 2.46 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to six Mg2+ and two Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2(Si3O10)2 by Materials Project

CaAl2(Si3O10)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two AlO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.73 Å) and three longer (1.77 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.73 Å) and three longer (1.78 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 two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three 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 SiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. 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 two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. There are twenty 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 3-coordinate geometry to one Ca, 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 bent 120 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a distorted bent 120 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 3-coordinate geometry to one Ca, one Al, and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a single-bond geometry to one Ca atom. In the eighteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the twentieth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 is Magnesium tetraboride-like structured and 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 5-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.20 Å. In the second Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.19 Å. In the third 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 2.74–3.09 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.00 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.81 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four Mg2+ and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.51 Å. 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. There are one shorter (2.43 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+1.33- atom. In the fifth Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to five Mg2+ and four Si+1.33- atoms. In the sixth Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to two Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.49 Å.

36 MATERIALS SCIENCE↗