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DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first 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 2.70–2.75 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 2.74–2.99 Å. In the third 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 2.72–2.99 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 2.74–3.05 Å. In the fifth 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 2.69–3.01 Å. In the sixth Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.84 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.16 Å. In the eighth 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 2.74–3.10 Å. There are twelve 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 2.40–2.49 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.68 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to three Mg2+ and three Si+1.33- atoms. There are one shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth 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 (2.51 Å) and one longer (2.53 Å) Si–Si bond lengths. In the fifth 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 a spread of Si–Si bond distances ranging from 2.58–2.69 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+1.33- atom. The Si–Si bond length is 2.46 Å. In the seventh 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 2.42–2.46 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. There are one shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths. In the ninth Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to three Mg2+ and four Si+1.33- atoms. In the tenth 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 eleventh 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 twelfth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.73–2.94 Å. In the second 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 2.82–3.04 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 2.81–3.21 Å. In the fourth 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 2.71–3.14 Å. In the fifth Mg2+ site, Mg2+ is bonded to five Si+1.33- atoms to form distorted edge-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.77–2.86 Å. In the sixth 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 2.73–2.90 Å. In the seventh 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 2.74–3.03 Å. In the eighth 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 2.76–3.08 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to three Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.87 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to three Mg2+ and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.73 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.41 Å. 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 one shorter (2.54 Å) and one longer (2.59 Å) Si–Si bond lengths. In the fifth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to six Mg2+ and one Si+1.33- atom. The Si–Si bond length is 2.39 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. There are one shorter (2.43 Å) and one longer (2.47 Å) Si–Si bond lengths. In the seventh Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the eighth Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the ninth 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 tenth 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 eleventh Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. In the twelfth 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 Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.99 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.94 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 2.79–3.00 Å. In the fourth Mg site, Mg is bonded to four Si atoms to form distorted corner-sharing MgSi4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.76 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.72–2.81 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.14 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.81 Å. In the eighth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.77–2.89 Å. In the ninth 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 2.61–3.20 Å. In the tenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.88 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.06 Å. In the twelfth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.76–2.84 Å. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–2.85 Å. In the fourteenth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.76–2.85 Å. In the fifteenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.61–2.84 Å. In the sixteenth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.86 Å. In the seventeenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are three shorter (2.83 Å) and one longer (2.97 Å) Mg–Si bond lengths. In the eighteenth 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 2.70–3.14 Å. There are ten 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 2.52 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.48 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.51 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the ninth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the tenth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.15 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.97 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 2.73–3.02 Å. In the fourth 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 2.66–2.78 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 2.73–2.97 Å. In the sixth 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 2.72–2.87 Å. In the seventh 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 2.98–3.27 Å. In the eighth 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 ninth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.05 Å. In the tenth 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 2.84–3.06 Å. In the eleventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.87 Å. In the twelfth 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 2.72–2.79 Å. In the thirteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.87 Å. In the fourteenth 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 2.75–2.84 Å. In the fifteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.19 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.96 Å. In the seventeenth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.17 Å. In the eighteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.97 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.75 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.63 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.84 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the tenth 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 Mg2Si3 by Materials Project

Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.91 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 2.65–3.14 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 2.68–3.15 Å. In the fourth 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 2.73–3.12 Å. In the fifth 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 2.68–3.01 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.85 Å. In the seventh 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 2.80–3.02 Å. In the eighth 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 2.59–2.99 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.81 Å. In the second 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 two shorter (2.47 Å) and one longer (2.62 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four Mg2+ and two Si+1.33- atoms. The Si–Si bond length is 2.40 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to four Mg2+ and two Si+1.33- atoms. The Si–Si bond length is 2.46 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to five Mg2+ and two Si+1.33- atoms. There are one shorter (2.48 Å) and one longer (2.56 Å) Si–Si bond lengths. In the sixth 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 2.50–2.63 Å. In the seventh 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 two shorter (2.49 Å) and one longer (2.55 Å) Si–Si bond lengths. In the eighth Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four Mg2+ and five Si+1.33- atoms. There are one shorter (2.62 Å) and one longer (2.64 Å) Si–Si bond lengths. In the ninth 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 tenth Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to three Mg2+ and three Si+1.33- atoms. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to four Mg2+ and three Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Gd3Si12ClO34 by Materials Project

K8Gd3Si12O34Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.75–3.21 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 Å. In the third 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 2.78–3.34 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 2.80–3.26 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–3.06 Å. In the sixth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–3.05 Å. In the seventh K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.72–3.10 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one GdO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.42 Å. In the second Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one GdO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.42 Å. In the third Gd site, Gd is bonded to six O atoms to form GdO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.30–2.33 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two K, one Gd, and one Si atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two K, one Gd, and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the twenty-first O site, O is bonded in a linear geometry to one K and two Si atoms. In the twenty-second O site, O is bonded in a linear geometry to one K and two Si atoms. In the twenty-third O site, O is bonded in a 1-coordinate geometry to three K, one Gd, and one Si atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to three K, one Gd, and one Si atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to three K and one Cl atom. The O–Cl bond length is 1.61 Å. In the twenty-sixth O site, O is bonded in a T-shaped geometry to three K atoms. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two Gd and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two Gd and one Si atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two K, one Gd, and one Si atom. In the thirty-third O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.71–3.15 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.05 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 2.82–3.01 Å. In the fourth Mg2+ site, Mg2+ is bonded to eight Si+1.33- atoms to form distorted edge-sharing MgSi8 hexagonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.75–3.00 Å. In the fifth 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 2.72–3.01 Å. In the sixth 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 2.70–3.18 Å. In the seventh Mg2+ site, Mg2+ is bonded to eight Si+1.33- atoms to form distorted edge-sharing MgSi8 hexagonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the eighth 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 2.83–2.99 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are two shorter (2.36 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four 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 7-coordinate geometry to five Mg2+ and three Si+1.33- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fourth 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 (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifth Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.42 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two equivalent Si+1.33- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the seventh Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the eighth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.43 Å. In the ninth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to five Mg2+ and two equivalent Si+1.33- atoms. In the tenth 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 eleventh Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two equivalent Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to six Mg2+ and two equivalent Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.02 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.99 Å. In the third 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 2.75–3.14 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.10 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.07 Å. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 2.92 Å. There are a spread of Mg–Si bond distances ranging from 2.75–3.04 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.10 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.17 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.27 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.02 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.47 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.56 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.44 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 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.49 Å) and one longer (2.55 Å) Si–Si bond lengths. In the seventh 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 2.56–2.68 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the ninth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.85 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.93 Å. In the third Mg2+ site, Mg2+ is bonded to six Si+2.40- atoms to form edge-sharing MgSi6 octahedra. There are a spread of Mg–Si bond distances ranging from 2.81–3.04 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.01 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.05 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.87 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.99 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.63–2.97 Å. In the ninth Mg2+ site, Mg2+ is bonded to five Si+2.40- atoms to form distorted corner-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.80–2.91 Å. In the tenth Mg2+ site, Mg2+ is bonded in a linear geometry to two Si+2.40- atoms. There are one shorter (2.75 Å) and one longer (2.76 Å) Mg–Si bond lengths. In the eleventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.93 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.90 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.61 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to four Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.41 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.45 Å) and one longer (2.57 Å) Si–Si bond lengths. In the fifth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.56 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.37 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.42 Å. In the eighth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si+2.40- atom. In the tenth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.09 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.09 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 2.83–3.11 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 2.79–3.05 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 2.77–3.05 Å. In the sixth Mg site, Mg is bonded in a distorted T-shaped geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.82 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 2.74–3.07 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.10 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.98 Å. In the tenth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.21 Å. In the eleventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.92 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.03 Å. In the thirteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.95 Å. In the fourteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.03 Å. In the fifteenth 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 2.76–2.89 Å. In the sixteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.08 Å. In the seventeenth 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 2.99–3.10 Å. In the eighteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.16 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.65 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the ninth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the tenth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Al11Fe(Si3O13)4 by Materials Project

Ca8FeAl11(Si3O13)4 is Esseneite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.30–3.04 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.78 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 2.30–2.77 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.78 Å. In the fifth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.01 Å. In the sixth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.01 Å. In the seventh Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.01 Å. In the eighth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.01 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.26 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the fifth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.27 Å. In the sixth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.27 Å. In the seventh Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.27 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is one shorter (1.60 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 four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is one shorter (1.59 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 four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is one shorter (1.60 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 a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-seventh O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAlFeSi tetrahedra. In the thirty-eighth O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAl2Si tetrahedra. In the thirty-ninth O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAl2Si tetrahedra. In the fortieth O site, O is bonded to one Ca, two Al, and one Si atom to form distorted OCaAl2Si tetrahedra that share corners with two OCaAlFeSi tetrahedra and an edgeedge with one OCaAl2Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen 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 2.70–2.91 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.74 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.98 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.91 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.94 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 2.78–2.89 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 2.84–2.97 Å. In the eighth 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 2.68–2.84 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.92 Å. In the tenth 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 2.68–2.83 Å. In the eleventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.98 Å. In the twelfth 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 2.69–2.85 Å. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.96 Å. In the fourteenth 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 2.71–2.93 Å. In the fifteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.17 Å. In the sixteenth 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 2.73–2.83 Å. In the seventeenth Mg site, Mg is bonded to four Si atoms to form distorted corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.66–2.81 Å. In the eighteenth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.82 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.56 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to five Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the ninth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.50 Å. In the tenth 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 Mg2Si3 by Materials Project

Mg2Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.78–2.88 Å. In the second Mg2+ site, Mg2+ is bonded to six Si+1.33- atoms to form a mixture of distorted edge, face, and corner-sharing MgSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–Si bond distances ranging from 2.79–2.87 Å. In the third 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 2.72–3.08 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 2.74–3.13 Å. In the fifth 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 2.82–2.93 Å. In the sixth 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 2.79–2.86 Å. In the seventh Mg2+ site, Mg2+ is bonded to six Si+1.33- atoms to form a mixture of distorted edge, face, and corner-sharing MgSi6 octahedra. There are a spread of Mg–Si bond distances ranging from 2.74–3.11 Å. In the eighth 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 2.68–3.14 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.43 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to three Mg2+ and three Si+1.33- atoms. Both Si–Si bond lengths are 2.42 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.42 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. The Si–Si bond length is 2.43 Å. In the fifth 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 (2.44 Å) and one longer (2.45 Å) Si–Si bond lengths. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. There are one shorter (2.42 Å) and one longer (2.45 Å) Si–Si bond lengths. In the seventh Si+1.33- site, Si+1.33- is bonded in a 5-coordinate geometry to two Mg2+ and three Si+1.33- atoms. There are two shorter (2.40 Å) and one longer (2.43 Å) Si–Si bond lengths. In the eighth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Si–Si bond lengths. In the ninth 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 tenth 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 eleventh Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.72–3.00 Å. In the second 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 2.70–2.78 Å. In the third 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 2.72–2.96 Å. In the fourth Mg2+ site, Mg2+ is bonded to six Si+1.33- atoms to form distorted edge-sharing MgSi6 octahedra. There are a spread of Mg–Si bond distances ranging from 2.77–2.99 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.27 Å. In the sixth 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 2.73–3.00 Å. In the seventh 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 2.87–3.06 Å. In the eighth 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 2.74–2.97 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.47 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the third 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 (2.57 Å) and one longer (2.72 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. The Si–Si bond length is 2.48 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 4-coordinate geometry to six Mg2+ and two Si+1.33- atoms. There are one shorter (2.45 Å) and one longer (2.67 Å) Si–Si bond lengths. 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. There are a spread of Si–Si bond distances ranging from 2.48–2.63 Å. In the seventh 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 a spread of Si–Si bond distances ranging from 2.45–2.47 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Si–Si bond lengths. In the ninth 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 tenth 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 eleventh Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to six Mg2+ and one Si+1.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.19 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.15 Å. In the third 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 2.76–3.03 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 2.75–3.14 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.31 Å. In the sixth Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.00 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.19 Å. In the eighth 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 2.76–3.24 Å. There are twelve 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 a spread of Si–Si bond distances ranging from 2.39–2.45 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.71 Å. 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 one shorter (2.40 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 six Mg2+ and three Si+1.33- atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Si–Si bond lengths. In the fifth Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.75 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to six Mg2+ and one Si+1.33- atom. The Si–Si bond length is 2.68 Å. In the seventh 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 2.43–2.45 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four Mg2+ and four Si+1.33- atoms. Both Si–Si bond lengths are 2.42 Å. In the ninth 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 tenth Si+1.33- site, Si+1.33- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Si+1.33- atoms. In the eleventh 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 twelfth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.84 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.27 Å. In the third Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.19 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.94 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.89 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.03 Å. In the seventh Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.90 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.18 Å. In the ninth Mg2+ site, Mg2+ is bonded to five Si+2.40- atoms to form distorted corner-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.71–2.86 Å. In the tenth Mg2+ site, Mg2+ is bonded in a linear geometry to two Si+2.40- atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Mg–Si bond lengths. In the eleventh Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.04 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.84 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. There are one shorter (2.43 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. There are one shorter (2.37 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fifth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.56 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.50 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.48 Å. In the eighth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+2.40- atom. In the tenth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.77–2.86 Å. In the second Mg2+ site, Mg2+ is bonded to six Si+1.33- atoms to form distorted edge-sharing MgSi6 pentagonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.71–3.07 Å. In the third 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 2.73–3.08 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 2.73–3.03 Å. In the fifth 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 2.75–3.05 Å. In the sixth 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 2.73–2.90 Å. In the seventh 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 2.61–3.09 Å. In the eighth 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 2.75–3.05 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.42 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. Both Si–Si bond lengths are 2.43 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.42 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. The Si–Si bond length is 2.41 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+1.33- atoms. There are one shorter (2.35 Å) and one longer (2.42 Å) Si–Si bond lengths. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. There are one shorter (2.41 Å) and one longer (2.47 Å) Si–Si bond lengths. In the seventh Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to two Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.46 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. Both Si–Si bond lengths are 2.40 Å. In the ninth 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 tenth 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 eleventh Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Si7 by Materials Project

Li12Si7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are thirteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three Si+1.71- atoms. There are two shorter (2.64 Å) and one longer (2.95 Å) Li–Si bond lengths. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.63–2.88 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.65–2.78 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.62–2.97 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.57–3.01 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.59–2.80 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.62–2.81 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.68–2.82 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.67–2.79 Å. In the tenth Li1+ site, Li1+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.82–3.11 Å. In the eleventh Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.64–2.87 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one Li1+ and five Si+1.71- atoms. The Li–Li bond length is 2.40 Å. There are a spread of Li–Si bond distances ranging from 2.67–2.92 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.68–2.83 Å. There are nine inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to eight Li1+ and two Si+1.71- atoms. There are one shorter (2.36 Å) and one longer (2.39 Å) Si–Si bond lengths. In the second Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to eight Li1+ and two Si+1.71- atoms. The Si–Si bond length is 2.37 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 11-coordinate geometry to nine Li1+ and two Si+1.71- atoms. The Si–Si bond length is 2.37 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 11-coordinate geometry to ten Li1+ and one Si+1.71- atom. The Si–Si bond length is 2.39 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to nine Li1+ and one Si+1.71- atom. The Si–Si bond length is 2.39 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 11-coordinate geometry to ten Li1+ and one Si+1.71- atom. The Si–Si bond length is 2.37 Å. In the seventh Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to seven Li1+ and three Si+1.71- atoms. In the eighth Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to eight Li1+ and two Si+1.71- atoms. The Si–Si bond length is 2.38 Å. In the ninth Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to nine Li1+ and two Si+1.71- atoms.

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