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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 rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.85 Å. In the second Mg site, Mg is bonded in a distorted T-shaped geometry to three Si atoms. There are two shorter (2.71 Å) and one longer (2.82 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.16 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.11 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.12 Å. In the sixth Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 trigonal bipyramids that share corners with two equivalent SiMg2Si4 octahedra, edges with two equivalent SiMg2Si4 octahedra, and edges with two equivalent MgSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mg–Si bond distances ranging from 2.71–2.85 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.11 Å. In the eighth 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 2.87–2.97 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 2.83–2.97 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 2.77–2.97 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 (2.39 Å) and one longer (2.45 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 2.37 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 (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Si–Si bond lengths. 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 2.39 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are two shorter (2.47 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh 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 2.45–2.52 Å. In the eighth Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.48 Å. In the ninth Si site, Si is bonded to two equivalent Mg and four Si atoms to form distorted SiMg2Si4 octahedra that share corners with two equivalent MgSi5 trigonal bipyramids, edges with two equivalent SiMg2Si4 octahedra, and edges with two equivalent MgSi5 trigonal bipyramids. 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 6-coordinate geometry to three Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Zr3Si12SnO40 by Materials Project

Na8Zr3SnSi12O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.56 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.57 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–3.02 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the seventh Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.78 Å. In the eighth Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.92 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.16 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. 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 ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Sn, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Sn and one Si atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Na atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Na atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Na atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Na atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. 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 bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the thirty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fortieth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, 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 in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.01 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and four Si atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.83–2.92 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.91–3.21 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.15 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.09 Å. In the sixth Mg site, Mg is bonded to seven Si atoms to form distorted face-sharing MgSi7 square pyramids. There are a spread of Mg–Si bond distances ranging from 2.71–3.22 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.68–2.90 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to three Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.13 Å. In the ninth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.10 Å. In the tenth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.00 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to seven Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.67 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.44 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 (2.38 Å) and one longer (2.56 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.63 Å) and one longer (2.64 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are two shorter (2.47 Å) and one longer (2.56 Å) Si–Si bond lengths. In the seventh 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 2.48–2.53 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.37 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.40 Å. In the tenth Si site, Si is bonded in a distorted q6 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 six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2Al6(SiO5)6 by Materials Project

SrCa2Al6(SiO5)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.66 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.66 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.59 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.59 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are fifty-five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr and two equivalent Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. There is one shorter (1.97 Å) and one longer (1.98 Å) O–Al bond length. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. Both O–Al bond lengths are 2.00 Å. The O–Si bond length is 1.66 Å. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. The O–Si bond length is 1.65 Å. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Al bond length is 1.88 Å. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. The O–Al bond length is 1.87 Å. The O–Si bond length is 1.63 Å. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Si bond length is 1.64 Å. In the twenty-ninth O site, O is bonded in a water-like geometry to two Al atoms. In the thirtieth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-first O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-second O site, O is bonded in a water-like geometry to two Al atoms. Both O–Al bond lengths are 1.89 Å. In the thirty-third O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-fourth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-fifth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-sixth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-eighth O site, O is bonded in a water-like geometry to two Al atoms. Both O–Al bond lengths are 1.90 Å. In the thirty-ninth O site, O is bonded in a single-bond geometry to one Ca atom. In the fortieth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-first O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-second O site, O is bonded in a single-bond geometry to one Sr atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to one Sr atom. In the forty-fourth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. The O–Al bond length is 1.86 Å. The O–Si bond length is 1.63 Å. In the forty-seventh O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Si bond length is 1.64 Å. In the forty-eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the forty-ninth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fiftieth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-first O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-second O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Al bond length is 1.87 Å. In the fifty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the fifty-fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two Si atoms. There are one shorter (2.74 Å) and one longer (2.99 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a square co-planar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.81 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.13 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.15 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.94 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.94 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.09 Å. In the eighth 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 2.88–3.07 Å. In the ninth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.03 Å. In the tenth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.00 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 (2.46 Å) and one longer (2.54 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 2.68 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 (2.39 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.48 Å. In the fifth Si site, Si is bonded in a 3-coordinate geometry to three Mg and four Si atoms. There are two shorter (2.56 Å) and two longer (2.75 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 3-coordinate geometry to three Mg and four Si atoms. There are two shorter (2.57 Å) and two longer (2.72 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.46 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the tenth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 four Si atoms to form distorted corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.64–2.74 Å. In the second Mg site, Mg is bonded in a square co-planar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.86 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.17 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.08 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.13 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.22 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.26 Å. In the eighth 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 2.80–2.97 Å. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.14 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.01 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.38 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.39 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 (2.37 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.42 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. All Si–Si bond lengths are 2.48 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to six Mg and three Si atoms. There are two shorter (2.45 Å) and one longer (2.49 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are two shorter (2.49 Å) and one longer (2.55 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the tenth Si site, Si is bonded in a distorted q6 geometry to five Mg and four Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.06 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to three Mg and nine Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and nine Si atoms. There are one shorter (3.14 Å) and one longer (3.27 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.68–2.99 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.10 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.86 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to five Mg and seven Si atoms. There are one shorter (3.16 Å) and one longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.76–3.20 Å. In the eighth 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 2.80–3.03 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.09 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.13 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.41 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.56 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and one longer (2.53 Å) Si–Si bond lengths. 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 2.45–2.76 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.35 Å) and one longer (2.48 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.50 Å) and one longer (2.58 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.74 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.83 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.02 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.16 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.18 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.16 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.14 Å. In the seventh 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 2.61–3.09 Å. In the eighth 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 2.90–3.09 Å. In the ninth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.26 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 2.83–3.02 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 (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 1-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.77 Å) and one longer (2.81 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.47 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.50 Å) and two longer (2.51 Å) Si–Si bond lengths. In the seventh 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 2.49–2.51 Å. In the eighth Si site, Si is bonded in a 3-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.48 Å) and one longer (2.49 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 10-coordinate geometry to six Mg and four Si atoms. In the twelfth 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 Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.86 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.99 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 2.74–3.14 Å. In the fourth 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 2.75–2.86 Å. In the fifth 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 2.71–3.16 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are two shorter (2.74 Å) and one longer (2.97 Å) Mg–Si bond lengths. 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 2.75–3.13 Å. In the eighth Mg site, Mg is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.14 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.93 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.84 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 2.73–3.20 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 2.75–3.05 Å. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.03 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 2.63–2.91 Å. In the fifteenth 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 2.70–3.01 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 2.71–2.93 Å. In the seventeenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.06 Å. In the eighteenth 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 2.75–2.99 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. 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 2.56 Å. 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 nine Mg and one Si atom. The Si–Si bond length is 2.49 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the ninth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to eight 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 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.20 Å. In the second Mg site, Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.59–3.00 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.15 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.17 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.93 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.00 Å. In the seventh 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 2.91–3.09 Å. In the eighth 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 2.89–3.06 Å. In the ninth 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 2.82–3.01 Å. In the tenth 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 2.90–3.12 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 (2.42 Å) and one longer (2.52 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.44 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 (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.39 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.42 Å) and two longer (2.44 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.59 Å. In the seventh 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 2.40–2.75 Å. In the eighth 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 2.44–2.55 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eleventh Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Zr3Si12SnO40 by Materials Project

K8Zr3SnSi12O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.81–3.28 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.81–3.39 Å. In the third K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.81–3.00 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.77–2.93 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.09 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.87–3.11 Å. In the seventh K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.86–3.12 Å. In the eighth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.87–3.15 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.20 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.21 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.16 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are forty inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two K atoms. In the second O site, O is bonded in an L-shaped geometry to two K atoms. In the third O site, O is bonded in an L-shaped geometry to two K atoms. In the fourth O site, O is bonded in an L-shaped geometry to two K atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Sn, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Sn, and one Si atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zr, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two K, one Sn, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two K, one Sn, and one Si atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one K, one Sn, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-first O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the thirty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one K, one Sn, and one Si atom. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the fortieth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.96 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.09 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.14 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.00 Å. In the fifth 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 2.73–2.83 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.00 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.05 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.01 Å. In the ninth Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 trigonal bipyramids that share a cornercorner with one SiMg5Si3 hexagonal bipyramid and corners with two equivalent MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.74–2.81 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.12 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.43 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.49 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.51 Å. In the eighth Si site, Si is bonded to five Mg and three Si atoms to form distorted SiMg5Si3 hexagonal bipyramids that share corners with two equivalent SiMg5Si3 hexagonal bipyramids and a cornercorner with one MgSi5 trigonal bipyramid. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the tenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 is delta Molybdenum Boride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.06 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.96 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.13 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.07 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.11 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.10 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.21 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.09 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.96 Å. In the tenth 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 2.74–2.96 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 (2.48 Å) and one longer (2.53 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.39 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.58–2.75 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.76 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 2.46–2.59 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.34 Å) and one longer (2.48 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.40 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.48 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eleventh Si site, Si is bonded in a 11-coordinate geometry to seven Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb10NaAl11Si13O48 by Materials Project

Rb10NaAl11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to two O atoms. There are one shorter (2.81 Å) and one longer (3.00 Å) Rb–O bond lengths. 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 2.70–3.26 Å. In the third 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 2.76–3.24 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 2.84–3.25 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 2.94–3.26 Å. In the sixth Rb site, Rb is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.58–3.30 Å. In the seventh 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 2.70–3.22 Å. In the eighth 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 2.74–3.06 Å. In the ninth Rb site, Rb is bonded in a 1-coordinate geometry to one O atom. The Rb–O bond length is 2.61 Å. In the tenth Rb site, Rb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.28 Å. Na is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.31 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 corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 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 are a spread of Al–O bond distances ranging from 1.73–1.80 Å. 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 1.72–1.82 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 1.73–1.82 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 1.74–1.80 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. 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 1.70–1.83 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 1.72–1.80 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 1.70–1.83 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 1.71–1.80 Å. In the eleventh 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 1.74–1.78 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fifth 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 sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra, 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 eighth 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 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 1.59–1.67 Å. In the tenth 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 eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the 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 are a spread of Si–O bond distances ranging from 1.59–1.67 Å. 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 1.60–1.68 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 distorted bent 150 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 bent 150 degrees geometry to one Rb and two Si atoms. 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 Al and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Rb and two Al atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the fifteenth O site, O is bonded in a distorted 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 linear geometry to one Rb and two Si atoms. In the twenty-first O site, O is bonded in a linear geometry to two Rb, one Al, and one Si atom. In the twenty-second O site, O is bonded in a linear geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees 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 distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a 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 one Rb and two Al atoms. In the thirtieth O site, O is bonded in a 3-coordinate 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 distorted T-shaped geometry to one Rb and two Al atoms. In the thirty-third O site, O is bonded in a 4-coordinate 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 three 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 distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted linear geometry to one Rb and two Al atoms. In the thirty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the fortieth O site, O is bonded in a 2-coordinate geometry to two Rb, one Al, and one Si atom. In the forty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to two Rb, one Al, and one Si atom. In the forty-third O site, O is bonded in a 2-coordinate geometry to two Rb, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the forty-fifth O site, O is bonded in a 3-coord

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 2.70–3.05 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.06 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.97 Å. In the fourth 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 2.78–2.93 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.96 Å. In the sixth 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 2.69–2.79 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 2.73–2.98 Å. In the eighth Mg site, Mg is bonded in a distorted see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.77 Å. In the ninth Mg site, Mg is bonded in a distorted single-bond geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.26 Å. In the tenth 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 2.62–3.02 Å. In the eleventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.80 Å. In the twelfth 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 2.84–3.19 Å. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.85 Å. In the fourteenth Mg site, Mg is bonded to five Si atoms to form distorted corner-sharing MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–3.20 Å. In the fifteenth 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 2.86–3.16 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 2.87–3.24 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 2.82–3.12 Å. In the eighteenth 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 2.72–3.03 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.45 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.79 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.66 Å) and one longer (2.76 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.67 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. In the eighth Si site, Si is bonded in a 5-coordinate geometry to eight Mg and one Si atom. 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 5-coordinate geometry to six Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Cu2Si21 by Materials Project

Ba4Cu2Si21 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twenty Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.60 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.40–3.59 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.61 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a tetrahedral geometry to four Si+0.57- atoms. All Cu–Si bond lengths are 2.39 Å. In the second Cu2+ site, Cu2+ is bonded in a tetrahedral geometry to four Si+0.57- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Cu–Si bond lengths. There are thirteen inequivalent Si+0.57- sites. In the first Si+0.57- site, Si+0.57- is bonded in a distorted tetrahedral geometry to four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.46 Å. In the second Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms. There are two shorter (2.40 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. There are two shorter (2.41 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fourth Si+0.57- site, Si+0.57- is bonded in a 5-coordinate geometry to one Ba2+ and four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.42 Å. In the fifth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.42 Å. In the sixth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.42 Å. In the seventh Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.57- atoms. Both Si–Si bond lengths are 2.42 Å. In the eighth Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms. The Si–Si bond length is 2.47 Å. In the ninth Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. The Si–Si bond length is 2.48 Å. In the tenth Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. In the eleventh Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms. The Si–Si bond length is 2.50 Å. In the twelfth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms. In the thirteenth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.05 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.71–2.76 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 2.76–3.13 Å. In the fourth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.75–2.80 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to two Si atoms. There are one shorter (2.80 Å) and one longer (3.16 Å) Mg–Si bond lengths. In the sixth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.72–2.79 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 2.80–2.94 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 2.69–2.90 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.91 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 2.68–3.10 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 2.82–2.91 Å. In the twelfth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.16 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 2.68–3.15 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 2.77–3.02 Å. In the fifteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.19 Å. In the sixteenth 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 2.75–3.13 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 2.68–3.12 Å. In the eighteenth 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 2.85–2.94 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 2.57 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to ten Mg atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and one longer (2.54 Å) Si–Si bond lengths. 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 eight Mg and one Si atom. In the seventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the ninth Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.51 Å. In the tenth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHo31Al2Si14N13O59 by Materials Project

SrHo31Al2Si14N13O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sr–O bond distances ranging from 2.32–2.71 Å. There are thirty-one inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to one N and five O atoms. The Ho–N bond length is 2.27 Å. There are a spread of Ho–O bond distances ranging from 2.12–2.65 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to one N and six O atoms. The Ho–N bond length is 2.63 Å. There are a spread of Ho–O bond distances ranging from 2.18–2.46 Å. In the third Ho site, Ho is bonded in a 8-coordinate geometry to one N and seven O atoms. The Ho–N bond length is 2.63 Å. There are a spread of Ho–O bond distances ranging from 2.21–3.07 Å. In the fourth Ho site, Ho is bonded in a 6-coordinate geometry to one N and five O atoms. The Ho–N bond length is 2.81 Å. There are a spread of Ho–O bond distances ranging from 2.21–2.46 Å. In the fifth Ho site, Ho is bonded in a 7-coordinate geometry to one N and five O atoms. The Ho–N bond length is 2.25 Å. There are a spread of Ho–O bond distances ranging from 2.18–2.61 Å. In the sixth Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.14–2.47 Å. In the seventh Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.16–2.60 Å. In the eighth Ho site, Ho is bonded in a 7-coordinate geometry to one N and six O atoms. The Ho–N bond length is 2.65 Å. There are a spread of Ho–O bond distances ranging from 2.19–2.54 Å. In the ninth Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.65 Å. In the tenth Ho site, Ho is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ho–O bond distances ranging from 2.13–2.28 Å. In the eleventh Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.60 Å. In the twelfth Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.51 Å. In the thirteenth Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.18–2.44 Å. In the fourteenth Ho site, Ho is bonded in a 8-coordinate geometry to one N and seven O atoms. The Ho–N bond length is 2.64 Å. There are a spread of Ho–O bond distances ranging from 2.21–2.82 Å. In the fifteenth Ho site, Ho is bonded in a 5-coordinate geometry to one N and four O atoms. The Ho–N bond length is 2.43 Å. There are a spread of Ho–O bond distances ranging from 2.19–2.31 Å. In the sixteenth Ho site, Ho is bonded in a 6-coordinate geometry to two N and four O atoms. There are one shorter (2.17 Å) and one longer (2.39 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.19–2.71 Å. In the seventeenth Ho site, Ho is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Ho–O bond distances ranging from 2.09–2.35 Å. In the eighteenth Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.64 Å. In the nineteenth Ho site, Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.12–2.92 Å. In the twentieth Ho site, Ho is bonded in a 7-coordinate geometry to one N and six O atoms. The Ho–N bond length is 2.27 Å. There are a spread of Ho–O bond distances ranging from 2.17–3.08 Å. In the twenty-first Ho site, Ho is bonded in a 4-coordinate geometry to two N and three O atoms. There are one shorter (2.33 Å) and one longer (2.87 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.05–2.40 Å. In the twenty-second Ho site, Ho is bonded in a 6-coordinate geometry to three N and three O atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Ho–N bond lengths. There are two shorter (2.21 Å) and one longer (2.61 Å) Ho–O bond lengths. In the twenty-third Ho site, Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.75 Å. In the twenty-fourth Ho site, Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.15–2.79 Å. In the twenty-fifth Ho site, Ho is bonded in a 6-coordinate geometry to one N and five O atoms. The Ho–N bond length is 2.39 Å. There are a spread of Ho–O bond distances ranging from 2.18–2.48 Å. In the twenty-sixth Ho site, Ho is bonded in a 6-coordinate geometry to one N and five O atoms. The Ho–N bond length is 2.33 Å. There are a spread of Ho–O bond distances ranging from 2.18–2.54 Å. In the twenty-seventh Ho site, Ho is bonded in a 7-coordinate geometry to two N and five O atoms. There are one shorter (2.34 Å) and one longer (2.73 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.18–2.75 Å. In the twenty-eighth Ho site, Ho is bonded to one N and six O atoms to form distorted HoNO6 pentagonal bipyramids that share a cornercorner with one SiNO3 tetrahedra, a cornercorner with one OHo3N tetrahedra, and an edgeedge with one SiNO3 tetrahedra. The Ho–N bond length is 2.40 Å. There are a spread of Ho–O bond distances ranging from 2.20–2.60 Å. In the twenty-ninth Ho site, Ho is bonded in a 7-coordinate geometry to two N and five O atoms. There are one shorter (2.52 Å) and one longer (2.60 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.29–2.44 Å. In the thirtieth Ho site, Ho is bonded in a 7-coordinate geometry to four N and four O atoms. There are a spread of Ho–N bond distances ranging from 2.20–3.13 Å. There are a spread of Ho–O bond distances ranging from 2.21–2.76 Å. In the thirty-first Ho site, Ho is bonded in a 3-coordinate geometry to one N and three O atoms. The Ho–N bond length is 2.53 Å. There are one shorter (2.08 Å) and two longer (2.13 Å) Ho–O bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to one N and three O atoms to form AlNO3 tetrahedra that share corners with two SiNO3 tetrahedra. The Al–N bond length is 1.84 Å. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the second Al site, Al is bonded in a tetrahedral geometry to one N and three O atoms. The Al–N bond length is 1.89 Å. There is two shorter (1.77 Å) and one longer (1.81 Å) Al–O bond length. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one N and two O atoms. The Si–N bond length is 1.71 Å. There is one shorter (1.68 Å) and one longer (1.73 Å) Si–O bond length. In the second Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share an edgeedge with one HoNO6 pentagonal bipyramid. The Si–N bond length is 1.73 Å. There is two shorter (1.66 Å) and one longer (1.68 Å) Si–O bond length. In the third Si site, Si is bonded to two N and two O atoms to form corner-sharing SiN2O2 tetrahedra. There is one shorter (1.73 Å) and one longer (1.75 Å) Si–N bond length. There is one shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. In the fourth Si site, Si is bonded to one N and three O atoms to form edge-sharing SiNO3 tetrahedra. The Si–N bond length is 1.72 Å. There are a spread of Si–O bond distances ranging from 1.64–1.72 Å. In the fifth Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one N and two O atoms. The Si–N bond length is 1.80 Å. There is one shorter (1.69 Å) and one longer (1.73 Å) Si–O bond length. In the sixth Si site, Si is bonded to two N and two O atoms to form corner-sharing SiN2O2 tetrahedra. There is one shorter (1.70 Å) and one longer (1.74 Å) Si–N bond length. There is one shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. In the seventh Si site, Si is bonded to one N and three O atoms to form corner-sharing SiNO3 tetrahedra. The Si–N bond length is 1.74 Å. There are a spread of Si–O bond distances ranging from 1.62–1.72 Å. In the eighth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. All Si–O bond lengths are 1.66 Å. In the ninth Si site, Si is bonded in a distorted trigonal planar geometry to two N and one O atom. There is one shorter (1.63 Å) and one longer (1.66 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the tenth Si site, Si is bonded to one N and three O atoms to form corner-sharing SiNO3 tetrahedra. The Si–N bond length is 1.71 Å. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eleventh Si site, Si is bonded to two N and two O atoms to form SiN2O2 tetrahedra that share a cornercorner with one AlNO3 tetrahedra and an edgeedge with one SiNO3 tetrahedra. There is one shorter (1.65 Å) and one longer (1.74 Å) Si–N bond length. There is one shorter (1.73 Å) and one longer (1.74 Å) Si–O bond length. In the twelfth Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share a cornercorner with one AlNO3 tetrahedra and a cornercorner with one SiNO3 tetrahedra. The Si–N bond length is 1.71 Å. There are a spread of Si–O bond distances ranging from 1.66–1.70 Å. In the thirteenth Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share a cornercorner with one HoNO6 pentagonal bipyramid and a cornercorner with one SiN2O2 tetrahedra. The Si–N bond length is 1.72 Å. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourteenth Si site, Si is bonded in a trigonal non-coplanar geometry to two N and one O atom. Both Si–N bond lengths are 1.81 Å. The Si–O bond length is 1.70 Å. There are thirteen inequivalent N sites. In the first N site, N is bonded in a 2-coordinate geometry to one Ho and two Si atoms. In the second N site, N is bonded in a distorted T-shaped geometry to one Ho and two Si atoms. In the third N site, N is bonded in a distorted water-like geometry to two Ho, one Al, and one Si atom. In the fourth N site, N is bonded in a 4-coordinate geometry to two Ho and two Si atoms. In the fifth N site, N is bonded in a 4-coordinate geometry to three Ho and one Si atom. In the sixth N site, N is bonded in a 4-coordinate geometry to two Ho, one Si, and one O atom. The N–O bond length is 1.49 Å. In the seventh N site, N is bonded to three Ho and one Si atom to form distorted NHo3Si tetrahedra that share a cornercorner with one NHo3Si tetrahedra, a cornercorner with one OHo3Si trigonal pyramid, and an edgeedge with one OSrHo2Si trigonal pyramid. In the eighth N site, N is bonded to three Ho and one Si atom to form distorted NHo3Si tetrahedra that share a cornercorner with one NHo3Si tetrahedra, a cornercorner with one OHo4 tetrahedra, and a cornercorner with one OHo3Si trigonal pyramid. In the ninth N site, N is bonded in a 4-coordinate geometry to two Ho and two Si atoms. In the tenth N site, N is bonded in a 4-coordinate geometry to two Ho, one Si, and one O atom. The N–O bond length is 1.49 Å. In the eleventh N site, N is bonded in a 5-coordinate geometry to three Ho, one Al, and one Si atom. In the twelfth N site, N is bonded in a 2-coordinate geometry to three Ho, one Si, and one O atom. The N–O bond length is 1.53 Å. In the thirteenth N site, N is bonded in a distorted water-like geometry to one Ho and two Si atoms. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Sr, two Ho, and one Si atom. In the second O site, O is bonded to one Sr, two Ho, and one Si atom to form distorted OSrHo2Si trigonal pyramids that share an edgeedge with one NHo3Si tetrahedra and an edgeedge with one OHo3Si trigonal pyramid. In the third O site, O is bonded to three Ho and one Si atom to form distorted O

36 MATERIALS SCIENCE↗