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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 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.05 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.55–3.23 Å. In the third 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 2.72–3.16 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.88 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 2.80–3.02 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 2.64–2.79 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 2.82–3.08 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 2.68–2.96 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 2.79–3.19 Å. In the tenth 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 2.69–2.77 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 2.78–3.23 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 2.81–2.95 Å. In the thirteenth 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 2.80–2.86 Å. In the fourteenth 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 2.69–3.11 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 2.69–2.87 Å. In the sixteenth Mg site, Mg is bonded in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.05 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 2.66–2.85 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 2.79–3.20 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.67 Å. In the second Si site, Si is bonded in a 2-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.56 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.49 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to eight 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. 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 Rb9Na2Al11Si13O48 by Materials Project

Rb9Na2Al11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.52 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.21 Å. In the third Rb site, Rb is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.36 Å. In the fourth Rb site, Rb is bonded to five O atoms to form distorted RbO5 trigonal bipyramids that share corners with two SiO4 tetrahedra and edges with four AlO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.84–3.26 Å. In the fifth Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.65–3.16 Å. In the sixth Rb site, Rb is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.63–3.30 Å. In the seventh Rb site, Rb is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.30 Å. In the eighth Rb site, Rb is bonded in a 4-coordinate geometry to two O atoms. There are one shorter (2.70 Å) and one longer (2.76 Å) Rb–O bond lengths. In the ninth Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.52 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.25 Å) and two longer (2.31 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.38 Å. There are eleven 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 AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.78 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.78 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.70–1.79 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.82 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are thirteen 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 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one 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 third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 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 1.60–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh 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 1.61–1.68 Å. In the eighth 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 a cornercorner with one RbO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth 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 1.62–1.65 Å. In the tenth 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 a cornercorner with one RbO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh 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 1.60–1.67 Å. In the twelfth 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 (1.64 Å) Si–O bond length. In the thirteenth 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 1.61–1.66 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two 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 distorted bent 150 degrees geometry to two Rb, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Rb and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, 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 bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the eleventh O site, O is bonded in a distorted linear geometry to one Rb, one Al, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Rb and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb 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 bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a linear geometry to one Rb and two Si atoms. In the nineteenth O site, O is bonded in a linear geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted linear geometry to one Rb and two Si atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to one Rb, one Al, and one Si atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a linear geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two Al atoms. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-second O site, O is bonded in a 4-coordinate geometry to one Rb, one Na, and two Al atoms. In the thirty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Rb, one Na, and two Al atoms. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to three Rb and two Al atoms. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Na, and two Al atoms. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to two Rb and two Al atoms. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the forty-first O site, O is bonded in a 3-coordinate geometry to one Rb, one Al, and one Si atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to one Rb, one Al, and one Si atom. In the forty-third O site, O is bonde

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 2.80–2.94 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 2.75–3.02 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 2.77–3.07 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 2.78–2.97 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 2.75–3.04 Å. In the sixth 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 2.78–3.20 Å. In the seventh 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 2.76–3.11 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 2.76–2.96 Å. There are twelve 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 2.41–2.56 Å. 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 (2.52 Å) and one longer (2.54 Å) Si–Si bond lengths. In the third 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 (2.52 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fourth 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 (2.54 Å) and one longer (2.55 Å) Si–Si bond lengths. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. There are one shorter (2.40 Å) and two longer (2.54 Å) Si–Si bond lengths. 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. There are one shorter (2.39 Å) and one longer (2.42 Å) Si–Si bond lengths. In the seventh 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 2.54–2.60 Å. In the eighth 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 (2.49 Å) and one longer (2.52 Å) Si–Si bond lengths. In the ninth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four Mg2+ and five Si+1.33- atoms. The Si–Si bond length is 2.64 Å. In the tenth Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to five Mg2+ and five 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 9-coordinate geometry to six 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 to five Si atoms to form a mixture of distorted edge and corner-sharing MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.71–3.20 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 2.69–3.10 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 2.70–2.79 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 2.70–2.98 Å. In the fifth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.67–2.85 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.95 Å. In the seventh 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 2.75–3.15 Å. In the eighth 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 2.69–2.92 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 2.77–2.93 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 2.76–3.12 Å. In the eleventh 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 2.68–2.95 Å. In the twelfth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.99 Å. In the thirteenth 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 2.68–3.17 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 2.68–2.91 Å. In the fifteenth 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 2.77–3.07 Å. In the sixteenth 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 2.77–2.99 Å. In the seventeenth 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 2.62–2.81 Å. In the eighteenth 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 2.69–2.95 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the second 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 third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.50 Å. 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 2.56 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.47 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the seventh Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. 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 7-coordinate geometry to seven Mg atoms. 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 Mg5Si6 by Materials Project

Mg5Si6 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 distorted T-shaped geometry to three Si atoms. There are two shorter (2.72 Å) and one longer (2.97 Å) Mg–Si bond lengths. 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 2.59–2.94 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.94 Å. In the fourth 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 2.81–3.21 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.16 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.16 Å. In the seventh Mg site, Mg is bonded in a 7-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.06 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.15 Å. In the ninth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.97 Å. In the tenth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.00 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.41 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 2.38–2.42 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.51 Å. In the sixth 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 2.44–2.60 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.47 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.37 Å) and one longer (2.79 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four 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 8-coordinate geometry to five Mg and three 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 distorted trigonal non-coplanar geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.97 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 2.76–3.14 Å. In the third 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 2.71–2.98 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 2.77–3.12 Å. In the fifth 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 2.79–3.10 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.20 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 2.86–3.04 Å. In the eighth 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 2.71–3.01 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.23 Å. In the tenth Mg2+ site, Mg2+ is bonded in a distorted water-like geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.13 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–2.88 Å. In the twelfth 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 2.73–3.05 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. Both Si–Si bond lengths are 2.41 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. There are one shorter (2.46 Å) and one longer (2.57 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. Both Si–Si bond lengths are 2.45 Å. In the fifth 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 2.48 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.47 Å. In the seventh 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 2.42 Å. In the eighth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.52 Å. In the ninth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to four Mg2+ and three Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- 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 4-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.88–2.99 Å. In the second 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 2.74–3.17 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 2.81–3.05 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 Å. In the fifth 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 2.74–2.93 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.21 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.05 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 2.74–3.01 Å. In the ninth 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 2.81–3.01 Å. In the tenth 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 2.73–3.07 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a linear geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.28 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a distorted trigonal planar geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–2.96 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 five Mg2+ and four Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.76 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.73 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.65 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to eight Mg2+ and three Si+2.40- atoms. There are one shorter (2.74 Å) and one longer (2.87 Å) Si–Si bond lengths. In the fifth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.52 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to six Mg2+ and four Si+2.40- atoms. There are one shorter (2.69 Å) and one longer (2.87 Å) Si–Si bond lengths. In the seventh Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.62 Å. In the eighth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.43 Å. In the ninth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three 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 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.03 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 2.70–3.06 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.11 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 2.72–2.90 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.00 Å. In the sixth Mg site, Mg is bonded in a distorted tetrahedral geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.80 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.06 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 2.69–2.81 Å. In the ninth 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 2.65–3.20 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 2.65–3.21 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 2.66–2.94 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 2.73–2.90 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 2.69–2.95 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 2.73–2.81 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 2.83–3.05 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 2.71–3.09 Å. In the seventeenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.81 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 2.70–3.04 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 2.84 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.61 Å. 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. The Si–Si bond length is 2.76 Å. 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 4-coordinate geometry to four Mg and two Si atoms.

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 2.81–3.16 Å. In the second Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.09 Å. In the third 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 2.82–3.14 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.23 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.09 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 2.81–3.16 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.23 Å. In the eighth 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 2.82–3.14 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.68 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.56 Å. 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. The Si–Si bond length is 2.43 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to six Mg2+ and four 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 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.54 Å. 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 2.43–2.55 Å. In the seventh Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to six Mg2+ and four Si+1.33- atoms. There are two shorter (2.56 Å) and one longer (2.67 Å) Si–Si bond lengths. In the eighth 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 one shorter (2.52 Å) and one longer (2.57 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 four Si+1.33- atoms. The Si–Si bond length is 2.48 Å. 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 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 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 9-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.89–3.22 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 2.95–3.22 Å. In the third 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 2.72–3.11 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 2.79–3.14 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 2.75–2.99 Å. In the sixth 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 2.83–3.22 Å. In the seventh 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 2.75–3.19 Å. In the eighth 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 2.74–3.16 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 11-coordinate geometry to five Mg2+ and six Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.92 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to six Mg2+ and four Si+1.33- atoms. There are one shorter (2.42 Å) and two longer (2.56 Å) Si–Si bond lengths. In the third 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 (2.45 Å) and one longer (2.64 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 11-coordinate geometry to five Mg2+ and six Si+1.33- atoms. The Si–Si bond length is 2.51 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.50 Å. 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. There are a spread of Si–Si bond distances ranging from 2.51–2.54 Å. In the seventh 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 2.55–2.62 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to six Mg2+ and four Si+1.33- atoms. There are one shorter (2.55 Å) and one longer (2.61 Å) Si–Si bond lengths. In the ninth 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 2.91 Å. In the tenth Si+1.33- site, Si+1.33- is bonded in a 11-coordinate geometry to seven Mg2+ and four Si+1.33- atoms. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+1.33- atoms. In the twelfth 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 Na2Ca29ZrSi16(O7F2)8 by Materials Project

Na2Ca29ZrSi16(O7F2)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three O and three F atoms. There are a spread of Na–O bond distances ranging from 2.35–2.55 Å. There are a spread of Na–F bond distances ranging from 2.28–2.57 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Na–O bond distances ranging from 2.42–2.81 Å. There are a spread of Na–F bond distances ranging from 2.39–2.64 Å. There are twenty-nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. The Ca–F bond length is 2.44 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.27–2.68 Å. The Ca–F bond length is 2.30 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.25–2.74 Å. The Ca–F bond length is 2.27 Å. In the fourth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.35 Å) and one longer (2.66 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.16–2.37 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to four O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.53 Å. There are a spread of Ca–F bond distances ranging from 2.37–2.61 Å. In the sixth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.32 Å) and one longer (2.39 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.23–2.27 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to one Si, six O, and one F atom. The Ca–Si bond length is 2.98 Å. There are a spread of Ca–O bond distances ranging from 2.39–3.10 Å. The Ca–F bond length is 2.85 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–2.62 Å. The Ca–F bond length is 2.45 Å. In the ninth Ca site, Ca is bonded in a 4-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–2.84 Å. The Ca–F bond length is 2.22 Å. In the tenth Ca site, Ca is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.97 Å. There are one shorter (2.40 Å) and one longer (2.67 Å) Ca–F bond lengths. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.36–2.63 Å. The Ca–F bond length is 2.31 Å. In the twelfth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.34–2.56 Å. The Ca–F bond length is 2.30 Å. In the thirteenth Ca site, Ca is bonded in a 5-coordinate geometry to four O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.66 Å. There are one shorter (2.29 Å) and one longer (2.44 Å) Ca–F bond lengths. In the fourteenth Ca site, Ca is bonded in a 6-coordinate geometry to three O and three F atoms. There are two shorter (2.35 Å) and one longer (2.50 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.25–2.84 Å. In the fifteenth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.21 Å) and one longer (2.34 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.13–2.28 Å. In the sixteenth Ca site, Ca is bonded in a 7-coordinate geometry to one Si, four O, and two F atoms. The Ca–Si bond length is 2.87 Å. There are a spread of Ca–O bond distances ranging from 2.25–2.71 Å. There are one shorter (2.29 Å) and one longer (2.37 Å) Ca–F bond lengths. In the seventeenth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. The Ca–F bond length is 2.63 Å. In the eighteenth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–2.85 Å. The Ca–F bond length is 2.17 Å. In the nineteenth Ca site, Ca is bonded to three O and three F atoms to form distorted CaO3F3 pentagonal pyramids that share corners with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.53 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.52 Å. In the twentieth Ca site, Ca is bonded in a 5-coordinate geometry to three O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.49 Å. There are one shorter (2.39 Å) and one longer (2.40 Å) Ca–F bond lengths. In the twenty-first Ca site, Ca is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. The Ca–F bond length is 2.44 Å. In the twenty-second Ca site, Ca is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.20–2.51 Å. The Ca–F bond length is 2.38 Å. In the twenty-third Ca site, Ca is bonded in a 7-coordinate geometry to one Si, five O, and one F atom. The Ca–Si bond length is 2.86 Å. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. The Ca–F bond length is 2.75 Å. In the twenty-fourth Ca site, Ca is bonded in a 4-coordinate geometry to three O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.11 Å. There are one shorter (2.21 Å) and one longer (2.35 Å) Ca–F bond lengths. In the twenty-fifth Ca site, Ca is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.30–2.58 Å. The Ca–F bond length is 2.22 Å. In the twenty-sixth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.36 Å) and one longer (2.52 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.27–2.30 Å. In the twenty-seventh Ca site, Ca is bonded in a 6-coordinate geometry to three O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.61 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.60 Å. In the twenty-eighth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.72 Å. The Ca–F bond length is 2.26 Å. In the twenty-ninth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–3.03 Å. The Ca–F bond length is 2.42 Å. Zr is bonded to six O and one F atom to form distorted ZrO6F pentagonal bipyramids that share corners with two SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.26 Å. The Zr–F bond length is 2.18 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Ca and three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.80 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share an edgeedge with one ZrO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 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 1.63–1.74 Å. In the fifth Si site, Si is bonded in a tetrahedral geometry to four O atoms. 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 a cornercorner with one ZrO6F pentagonal bipyramid, a cornercorner with one CaO3F3 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.75 Å. In the seventh Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Ca and three O atoms. There are a spread of Si–O bond distances ranging from 1.65–1.75 Å. In the eighth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the ninth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the tenth Si site, Si is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.78 Å. In the eleventh Si site, Si is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.83 Å. In the twelfth 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 1.63–1.71 Å. In the thirteenth Si site, Si is bonded in a 3-coordinate geometry to two O and one F atom. There is one shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. The Si–F bond length is 1.88 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6F pentagonal bipyramid, a cornercorner with one CaO3F3 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifteenth Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Ca and three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.80 Å. In the sixteenth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a 5-coordinate geometry to four Ca and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Ca, one Si, and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the seventh O site, O is bonded to one Na, two Ca, and one Si atom to form distorted ONaCa2Si trigonal pyramids that share a cornercorner with one OCa3O tetrahedra, a cornercorner with one FCa4 tetrahedra, an edgeedge with one ONaCaZrSi tetrahedra, and edges with two FNaCa3 tetrahedra. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with three FNaCa3 tetrahedra and an edgeedge with one OCa3Si tetrahedra. In the ninth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Ca and two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the sixteenth O

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 4-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.07 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.58–3.07 Å. In the third Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.18 Å. In the fourth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form distorted corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.90 Å. In the fifth 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 2.67–2.87 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 2.63–3.00 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.17 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.26 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.53–3.22 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.02 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.24 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.90 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 seven Mg2+ and two equivalent Si+2.40- atoms. There are one shorter (2.51 Å) and one longer (2.73 Å) Si–Si bond lengths. In the second 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 2.39–2.78 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.49 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to seven Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.60 Å. In the fifth 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 2.40 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 2.51 Å. In the seventh 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 2.44 Å. In the eighth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to three Mg2+ and four Si+2.40- atoms. The Si–Si bond length is 2.40 Å. In the ninth Si+2.40- site, Si+2.40- is bonded in a 5-coordinate geometry to eight Mg2+ atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven 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 12-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.02 Å. In the second 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 2.77–2.89 Å. In the third 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 2.74–3.12 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.02 Å. In the fifth 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 2.71–3.04 Å. In the sixth Mg site, Mg is bonded in a distorted tetrahedral geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.85 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.36 Å. There are a spread of Mg–Si bond distances ranging from 2.76–2.87 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to seven Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.31 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.22 Å. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.07 Å. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.24 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–2.88 Å. In the twelfth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.94 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 2.66–2.86 Å. In the fourteenth 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 2.77–3.08 Å. In the fifteenth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.18 Å. In the sixteenth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.08 Å. In the seventeenth 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 2.81–2.94 Å. In the eighteenth 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 2.72–3.13 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.50 Å) and one longer (2.58 Å) Si–Si bond lengths. 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 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.68 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and two Si atoms. 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 8-coordinate geometry to seven Mg and one Si atom. In the seventh Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.59 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 10-coordinate geometry to ten Mg atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 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 to eight Mg and four Si atoms to form a mixture of distorted corner and face-sharing MgMg8Si4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.91–3.08 Å. There are a spread of Mg–Si bond distances ranging from 2.93–2.98 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are one shorter (2.92 Å) and one longer (2.95 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.79–3.05 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. Both Mg–Mg bond lengths are 3.13 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.05 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.79–2.89 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.85–3.15 Å. There are a spread of Mg–Si bond distances ranging from 2.83–2.91 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.86 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.19 Å. In the ninth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.04 Å. In the tenth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.12 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Mg atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and two longer (2.53 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.60 Å. 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 2.61 Å. In the fifth 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 2.49–2.56 Å. In the sixth Si site, Si is bonded in a distorted q6 geometry to six Mg and three Si atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.41 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.51 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and two equivalent Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Pr10Al12Si18(N2O)18 by Materials Project

Sr(SrPr5Al6Si9(N2O)9)2 is Chalcostibite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two strontium molecules and one SrPr5Al6Si9(N2O)9 framework. In the SrPr5Al6Si9(N2O)9 framework, Sr is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Sr–N bond distances ranging from 2.62–3.10 Å. There are a spread of Sr–O bond distances ranging from 2.65–3.09 Å. There are six inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Pr–N bond distances ranging from 2.55–3.09 Å. There are a spread of Pr–O bond distances ranging from 2.43–3.13 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Pr–N bond distances ranging from 2.55–3.05 Å. There are a spread of Pr–O bond distances ranging from 2.41–3.10 Å. In the third Pr site, Pr is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Pr–N bond distances ranging from 2.53–3.11 Å. There are a spread of Pr–O bond distances ranging from 2.40–3.17 Å. In the fourth Pr site, Pr is bonded in a 2-coordinate geometry to five N and five O atoms. There are a spread of Pr–N bond distances ranging from 2.53–3.11 Å. There are a spread of Pr–O bond distances ranging from 2.42–3.18 Å. In the fifth Pr site, Pr is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Pr–N bond distances ranging from 2.55–3.07 Å. There are a spread of Pr–O bond distances ranging from 2.42–3.13 Å. In the sixth Pr site, Pr is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Pr–N bond distances ranging from 2.55–3.05 Å. There are a spread of Pr–O bond distances ranging from 2.47–3.10 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.83 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the second Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with five SiN3O tetrahedra. There is two shorter (1.84 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.81 Å. In the third Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.89 Å. The Al–O bond length is 1.80 Å. In the fourth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.84 Å) and one longer (1.87 Å) Al–N bond length. The Al–O bond length is 1.79 Å. In the fifth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.88 Å. The Al–O bond length is 1.80 Å. In the sixth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.83 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the seventh Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN3O tetrahedra. There is two shorter (1.83 Å) and one longer (1.89 Å) Al–N bond length. The Al–O bond length is 1.80 Å. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two SiN3O tetrahedra and corners with four AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There is one shorter (1.73 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.67 Å. In the fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two equivalent SiN3O tetrahedra and corners with four AlN3O tetrahedra. There is two shorter (1.72 Å) and two longer (1.74 Å) Si–N bond length. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN3O tetrahedra. There is one shorter (1.73 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the sixth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN3O tetrahedra. There is one shorter (1.72 Å) and two longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.65 Å. In the seventh Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.76 Å. The Si–O bond length is 1.67 Å. In the eighth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There is two shorter (1.74 Å) and one longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two SiN3O tetrahedra and corners with four AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two SiN3O tetrahedra and corners with four AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. In the eleventh Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN3O tetrahedra. There is one shorter (1.73 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. There are twenty-one inequivalent N sites. In the first N site, N is bonded in a 4-coordinate geometry to one Pr, one Al, and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Pr, two Al, and one Si atom. In the third N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the fourth N site, N is bonded in a 2-coordinate geometry to one Sr, two Pr, and two Si atoms. In the fifth N site, N is bonded in a 2-coordinate geometry to one Sr, two Pr, and two Si atoms. In the sixth N site, N is bonded to one Pr, one Al, and two Si atoms to form distorted NPrAlSi2 trigonal pyramids that share corners with two OPr4 tetrahedra and corners with two NPrAlSi2 trigonal pyramids. In the seventh N site, N is bonded in a trigonal planar geometry to one Sr, two Al, and one Si atom. In the eighth N site, N is bonded to one Pr, one Al, and two Si atoms to form distorted NPrAlSi2 tetrahedra that share a cornercorner with one NPrAlSi2 tetrahedra, corners with two OSrPr3 tetrahedra, and a cornercorner with one NSrAlSi2 trigonal pyramid. In the ninth N site, N is bonded in a 2-coordinate geometry to one Sr, two Pr, and two Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to one Pr, two Al, and one Si atom. In the eleventh N site, N is bonded in a trigonal planar geometry to one Pr, two Al, and one Si atom. In the twelfth N site, N is bonded to one Pr, one Al, and two Si atoms to form distorted NPrAlSi2 tetrahedra that share a cornercorner with one NPrAlSi2 tetrahedra, corners with two OPr4 tetrahedra, and a cornercorner with one NSrAlSi2 trigonal pyramid. In the thirteenth N site, N is bonded to one Sr, one Al, and two Si atoms to form distorted NSrAlSi2 trigonal pyramids that share corners with two NPrAlSi2 tetrahedra and corners with two OSrPr3 tetrahedra. In the fourteenth N site, N is bonded in a trigonal planar geometry to one Pr, two Al, and one Si atom. In the fifteenth N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the sixteenth N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the seventeenth N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the eighteenth N site, N is bonded to one Pr, one Al, and two equivalent Si atoms to form distorted NPrAlSi2 trigonal pyramids that share corners with two equivalent OSrPr3 tetrahedra and corners with two equivalent NPrAlSi2 trigonal pyramids. In the nineteenth N site, N is bonded to one Pr, one Al, and two equivalent Si atoms to form distorted NPrAlSi2 trigonal pyramids that share corners with two equivalent OPr4 tetrahedra. In the twentieth N site, N is bonded in a trigonal planar geometry to one Pr, two equivalent Al, and one Si atom. In the twenty-first N site, N is bonded in a trigonal planar geometry to one Pr, two equivalent Al, and one Si atom. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Pr, one Al, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to three Pr, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Sr, two Pr, one Al, and one Si atom. In the fourth O site, O is bonded to four Pr atoms to form distorted OPr4 tetrahedra that share corners with two NPrAlSi2 tetrahedra, corners with four OPr4 tetrahedra, and corners with two NPrAlSi2 trigonal pyramids. In the fifth O site, O is bonded to one Sr and three Pr atoms to form distorted OSrPr3 tetrahedra that share a cornercorner with one NPrAlSi2 tetrahedra, corners with four OPr4 tetrahedra, and corners with two NSrAlSi2 trigonal pyramids. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr, two Pr, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to three Pr, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sr, two Pr, one Al, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to three Pr, one Al, and one Si atom. In the tenth O site, O is bonded to one Sr and three Pr atoms to form OSrPr3 tetrahedra that share a cornercorner with one NPrAlSi2 tetrahedra, corners with four OPr4 tetrahedra, and corners with two NSrAlSi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Nd10Al12Si18(N2O)18 by Materials Project

Sr(SrNd5Al6Si9(N2O)9)2 is Chalcostibite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two strontium molecules and one SrNd5Al6Si9(N2O)9 framework. In the SrNd5Al6Si9(N2O)9 framework, Sr is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Sr–N bond distances ranging from 2.60–3.08 Å. There are a spread of Sr–O bond distances ranging from 2.65–3.08 Å. There are six inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.50–3.09 Å. There are a spread of Nd–O bond distances ranging from 2.46–3.12 Å. In the second Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.49–3.12 Å. There are a spread of Nd–O bond distances ranging from 2.39–3.19 Å. In the third Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.51–3.10 Å. There are a spread of Nd–O bond distances ranging from 2.40–3.15 Å. In the fourth Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.50–3.11 Å. There are a spread of Nd–O bond distances ranging from 2.41–3.19 Å. In the fifth Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.52–3.10 Å. There are a spread of Nd–O bond distances ranging from 2.42–3.14 Å. In the sixth Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.51–3.08 Å. There are a spread of Nd–O bond distances ranging from 2.38–3.14 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.83 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the second Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.83 Å) and one longer (1.89 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the third Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.83 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the fourth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.83 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.79 Å. In the fifth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with five SiN3O tetrahedra. There is two shorter (1.83 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the sixth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.89 Å. The Al–O bond length is 1.80 Å. In the seventh Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.87 Å. The Al–O bond length is 1.78 Å. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two SiN3O tetrahedra and corners with four AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There is two shorter (1.74 Å) and one longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two SiN3O tetrahedra and corners with four AlN3O tetrahedra. There is three shorter (1.72 Å) and one longer (1.74 Å) Si–N bond length. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN3O tetrahedra. There is one shorter (1.73 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the sixth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There is one shorter (1.73 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the seventh Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There is one shorter (1.73 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.67 Å. In the eighth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN3O tetrahedra. There is one shorter (1.73 Å) and two longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.65 Å. In the ninth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There is two shorter (1.73 Å) and one longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.67 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two SiN3O tetrahedra and corners with four AlN3O tetrahedra. There is two shorter (1.72 Å) and two longer (1.74 Å) Si–N bond length. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two equivalent SiN3O tetrahedra and corners with four AlN3O tetrahedra. There is two shorter (1.72 Å) and two longer (1.74 Å) Si–N bond length. There are twenty-one inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Nd, two Al, and one Si atom. In the second N site, N is bonded in a 2-coordinate geometry to three Nd and two Si atoms. In the third N site, N is bonded in a 2-coordinate geometry to three Nd and two Si atoms. In the fourth N site, N is bonded in a trigonal planar geometry to one Nd, two Al, and one Si atom. In the fifth N site, N is bonded to one Nd, one Al, and two Si atoms to form distorted NNdAlSi2 tetrahedra that share a cornercorner with one NNdAlSi2 tetrahedra, corners with two OSrNd3 tetrahedra, and a cornercorner with one NSrAlSi2 trigonal pyramid. In the sixth N site, N is bonded in a trigonal planar geometry to one Nd, two equivalent Al, and one Si atom. In the seventh N site, N is bonded in a 2-coordinate geometry to one Sr, two Nd, and two Si atoms. In the eighth N site, N is bonded to one Nd, one Al, and two Si atoms to form distorted NNdAlSi2 trigonal pyramids that share corners with two OSrNd3 tetrahedra and corners with two NNdAlSi2 trigonal pyramids. In the ninth N site, N is bonded in a trigonal planar geometry to one Nd, two Al, and one Si atom. In the tenth N site, N is bonded to one Nd, one Al, and two equivalent Si atoms to form distorted NNdAlSi2 trigonal pyramids that share corners with two equivalent ONd4 tetrahedra. In the eleventh N site, N is bonded in a 2-coordinate geometry to one Sr, two Nd, and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to one Nd, two Al, and one Si atom. In the thirteenth N site, N is bonded in a 2-coordinate geometry to three Nd and two Si atoms. In the fourteenth N site, N is bonded in a 4-coordinate geometry to one Nd, one Al, and two Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to one Sr, two Al, and one Si atom. In the sixteenth N site, N is bonded to one Nd, one Al, and two equivalent Si atoms to form distorted NNdAlSi2 trigonal pyramids that share corners with two equivalent OSrNd3 tetrahedra and corners with two equivalent NNdAlSi2 trigonal pyramids. In the seventeenth N site, N is bonded in a 2-coordinate geometry to one Sr, two Nd, and two Si atoms. In the eighteenth N site, N is bonded in a 2-coordinate geometry to three Nd and two Si atoms. In the nineteenth N site, N is bonded to one Nd, one Al, and two Si atoms to form distorted NNdAlSi2 tetrahedra that share a cornercorner with one NNdAlSi2 tetrahedra, corners with two OSrNd3 tetrahedra, and a cornercorner with one NSrAlSi2 trigonal pyramid. In the twentieth N site, N is bonded in a trigonal planar geometry to one Nd, two equivalent Al, and one Si atom. In the twenty-first N site, N is bonded to one Sr, one Al, and two Si atoms to form distorted NSrAlSi2 trigonal pyramids that share corners with two NNdAlSi2 tetrahedra and corners with two OSrNd3 tetrahedra. There are ten inequivalent O sites. In the first O site, O is bonded to four Nd atoms to form distorted ONd4 tetrahedra that share corners with two NNdAlSi2 tetrahedra, corners with four OSrNd3 tetrahedra, and corners with two NNdAlSi2 trigonal pyramids. In the second O site, O is bonded in a 2-coordinate geometry to three Nd, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to three Nd, one Al, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to three Nd, one Al, and one Si atom. In the fifth O site, O is bonded to one Sr and three Nd atoms to form distorted OSrNd3 tetrahedra that share a cornercorner with one NNdAlSi2 tetrahedra, corners with four OSrNd3 tetrahedra, and corners with two NNdAlSi2 trigonal pyramids. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr, two Nd, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to three Nd, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sr, two Nd, one Al, and one Si atom. In the ninth O site, O is bonded to one Sr and three Nd atoms to form distorted OSrNd3 tetrahedra that share a cornercorner with one NNdAlSi2 tetrahedra, corners with four OSrNd3 tetrahedra, and corners with two NNdAlSi2 trigonal pyramids. In the tenth O site, O is bonded in a 2-coordinate geometry to one Sr, two Nd, one Al, and one Si atom.

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 distorted T-shaped geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.00 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.20 Å. In the third 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 2.78–3.10 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 2.77–3.16 Å. In the fifth 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 2.69–2.97 Å. In the sixth 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 2.68–3.06 Å. In the seventh 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 2.70–3.13 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.17 Å. In the ninth 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 2.68–3.12 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to two Si+2.40- atoms. There are one shorter (2.63 Å) and one longer (3.05 Å) Mg–Si bond lengths. In the eleventh 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 2.71–2.96 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.13 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 (2.52 Å) and one longer (2.69 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. The Si–Si bond length is 2.56 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 5-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.76 Å) and one longer (2.81 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 (2.48 Å) and one longer (2.50 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 2.46 Å. In the sixth 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 2.42 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.49 Å. In the eighth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two 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 9-coordinate geometry to seven 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 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.06 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 2.84–3.03 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 2.81–3.10 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 2.81–3.10 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 2.86–3.05 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 2.84–3.03 Å. In the seventh 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 2.80–3.09 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.10 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.52 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. There are a spread of Si–Si bond distances ranging from 2.49–2.51 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. The Si–Si bond length is 2.41 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to five 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 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.51 Å. 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 2.41–2.50 Å. In the seventh 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 two shorter (2.49 Å) and one longer (2.50 Å) Si–Si bond lengths. In the eighth 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 (2.49 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 1-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 1-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 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 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms.

36 MATERIALS SCIENCE↗