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DOE OSTI2020

Materials Data on Na8Al11Si13(AgO16)3 by Materials Project

Na8Al11Si13(AgO16)3 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 five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.82 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.71 Å. In the third Na site, Na is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.16 Å) and one longer (2.20 Å) Na–O bond lengths. In the fourth 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 2.16–2.45 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 2.23–2.93 Å. In the sixth 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 2.21–2.81 Å. In the seventh 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 2.22–2.90 Å. In the eighth Na site, Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.75 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.20–2.43 Å. In the second Ag site, Ag is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.72 Å. In the third Ag site, Ag is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.55 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 four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.82 Å. In the third 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 1.73–1.81 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 1.73–1.79 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 and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.83 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 1.72–1.76 Å. In the seventh 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 1.71–1.80 Å. In the eighth 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 1.69–1.82 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 1.68–1.80 Å. In the tenth 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 1.73–1.80 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 1.72–1.80 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third 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 1.61–1.66 Å. In the fourth 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 1.61–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the 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 1.61–1.69 Å. In the seventh 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 1.61–1.66 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 1.61–1.68 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 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 eleventh 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 1.60–1.66 Å. In the twelfth 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 1.58–1.67 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 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 two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixteenth O site, O is bonded in a linear geometry to one Na and two Si atoms. In the seventeenth O site, O is bonded in a distorted linear geometry to one Na, one Al, and one Si atom. In the eighteenth O site, O is bonded in a distorted linear geometry to one Ag, one Al, and one Si atom. In the nineteenth O site, O is bonded in a distorted linear geometry to one Ag, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Al atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Al atoms. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Al atoms. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Na and two Al atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to three Na and two Al atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal bipyramidal geometry to three Na and two Al atoms. In the thirty-fifth O site, O is bonded in a 2-coordinate geometry to three Na and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted linear geometry to one Na and two Al atoms. In the thirty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si ato

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Al11Si13(AgO16)3 by Materials Project

NaNa7Al11Si13(AgO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one sodium molecule and one Na7Al11Si13(AgO16)3 framework. In the Na7Al11Si13(AgO16)3 framework, there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the second Na site, Na is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.35 Å. In the third Na site, Na is bonded in a distorted L-shaped geometry to two O atoms. There are one shorter (2.17 Å) and one longer (2.18 Å) Na–O bond lengths. In the fourth 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 2.17–2.44 Å. In the fifth Na site, Na is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.18–2.87 Å. In the sixth 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 2.23–2.82 Å. In the seventh Na site, Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.78 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 3-coordinate geometry to one Ag and four O atoms. The Ag–Ag bond length is 2.81 Å. There are a spread of Ag–O bond distances ranging from 2.32–2.69 Å. In the second Ag site, Ag is bonded in a distorted trigonal planar geometry to one Ag and three O atoms. The Ag–Ag bond length is 2.76 Å. There are a spread of Ag–O bond distances ranging from 2.32–2.47 Å. In the third Ag site, Ag is bonded in a water-like geometry to two Ag atoms. 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 four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. In the third 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 1.74–1.80 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 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 and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.83 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 1.72–1.76 Å. In the seventh 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 1.71–1.79 Å. In the eighth 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 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 1.74–1.82 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.81 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 1.69–1.83 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 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 1.59–1.68 Å. In the third 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 1.59–1.66 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 is two shorter (1.60 Å) and two longer (1.66 Å) Si–O bond length. In the fifth 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 1.61–1.66 Å. In the sixth 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 1.59–1.69 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 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 1.61–1.69 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 1.60–1.67 Å. In the tenth 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 1.63–1.65 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 is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. 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 1.61–1.65 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 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 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 two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the nineteenth O site, O is bonded in a linear geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-first O site, O is bonded in a linear geometry to one Al and one Si atom. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Al atoms. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Al atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Al atoms. In the thirty-seventh O site, O is bonded in a 5-coordinate geometry to three Na and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted see-saw-like geometry to two Na and two Al atoms. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the fortieth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the forty-first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the forty-third O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the forty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-eighth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(Al5Re)2 by Materials Project

Tm(ReAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 10-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.39 Å) and two longer (3.51 Å) Tm–Re bond lengths. There are a spread of Tm–Al bond distances ranging from 3.05–3.50 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Tm–Al bond distances ranging from 3.04–3.28 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to one Tm and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.74 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Re, and four Al atoms. There are two shorter (2.72 Å) and two longer (3.07 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Tm, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.13 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.04 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Tm, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.10 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Tm, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.03 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Tm, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.97 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Tm, two equivalent Re, and eight Al atoms. There are two shorter (2.75 Å) and two longer (3.05 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Tm, two equivalent Re, and nine Al atoms. There are two shorter (2.68 Å) and two longer (2.89 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two Tm, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.71 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to one Tm, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.96 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Tm, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Tm, two Re, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(Al5Re)2 by Materials Project

LuRe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.39 Å) and two longer (3.51 Å) Lu–Re bond lengths. There are a spread of Lu–Al bond distances ranging from 3.04–3.50 Å. In the second Lu site, Lu is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Lu–Al bond distances ranging from 3.04–3.28 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to one Lu and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.74 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Re, and four Al atoms. There are two shorter (2.72 Å) and two longer (3.08 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Lu, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.14 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.04 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.11 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Lu, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.03 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Lu, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.97 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Re, and eight Al atoms. There are two shorter (2.75 Å) and two longer (3.06 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Re, and nine Al atoms. There are two shorter (2.68 Å) and two longer (2.89 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two Lu, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.71 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to one Lu, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.97 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Lu, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Lu, two Re, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(Al5Re)2 by Materials Project

Y(ReAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.40 Å) and two longer (3.52 Å) Y–Re bond lengths. There are a spread of Y–Al bond distances ranging from 3.06–3.50 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Y–Al bond distances ranging from 3.07–3.28 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to one Y and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Y and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.74 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Re, and four Al atoms. There are two shorter (2.74 Å) and two longer (3.07 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Y, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.14 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.05 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Y, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.10 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Y, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–3.00 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Y, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.96 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Y, two equivalent Re, and eight Al atoms. There are two shorter (2.77 Å) and two longer (3.04 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Y, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.89 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Y, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.70 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to one Y, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.97 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Y, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Y, two Re, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(Al5Re)2 by Materials Project

Ho(ReAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.40 Å) and two longer (3.52 Å) Ho–Re bond lengths. There are a spread of Ho–Al bond distances ranging from 3.06–3.51 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Ho–Al bond distances ranging from 3.05–3.29 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to one Ho and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.56–2.80 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.74 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Re, and four Al atoms. There are two shorter (2.73 Å) and two longer (3.08 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Ho, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.14 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.05 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Ho, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–3.11 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Ho, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.04 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Ho, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.97 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Ho, two equivalent Re, and eight Al atoms. There are two shorter (2.76 Å) and two longer (3.05 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Ho, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.90 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Ho, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.72 Å. In the tenth Al site, Al is bonded in a 2-coordinate geometry to one Ho, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.97 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Ho, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Ho, two Re, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Al5Re)2 by Materials Project

Yb(ReAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.44 Å) and two longer (3.51 Å) Yb–Re bond lengths. There are a spread of Yb–Al bond distances ranging from 3.05–3.54 Å. In the second Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Re and fourteen Al atoms. All Yb–Re bond lengths are 3.53 Å. There are a spread of Yb–Al bond distances ranging from 3.11–3.30 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to two Yb and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.56–2.79 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.75 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Re, and four Al atoms. There are two shorter (2.75 Å) and two longer (3.10 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to one Yb, two equivalent Re, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.92 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.04 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to one Yb, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–3.13 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Yb, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.59–3.01 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Yb, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.00 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Yb, two equivalent Re, and eight Al atoms. There are two shorter (2.81 Å) and two longer (3.05 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 10-coordinate geometry to one Yb, two equivalent Re, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.90 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Yb, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.71 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to one Yb, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.95 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Yb, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Yb, two Re, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8BaNaAl11Si13O48 by Materials Project

Rb8NaBaAl11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb sites. In the first 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 2.86–3.12 Å. In the second 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 2.74–2.92 Å. In the third 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 2.75–2.93 Å. In the fourth 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 2.84–2.96 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 2.76–2.96 Å. In the sixth 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 2.77–2.99 Å. In the seventh Rb site, Rb is bonded in a 1-coordinate geometry to one O atom. The Rb–O bond length is 2.65 Å. In the eighth Rb site, Rb is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.38 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 2.39–2.44 Å. Ba is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ba–O bond distances ranging from 2.53–2.89 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.77 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 and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.77 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 1.71–1.82 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 and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. In the sixth 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 1.70–1.80 Å. In the seventh 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 1.74–1.82 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 and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 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 1.73–1.79 Å. In the tenth 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 1.73–1.80 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 1.74–1.80 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 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 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth 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 fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 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 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 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 1.61–1.70 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 1.61–1.67 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 1.61–1.70 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the twelfth 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 thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a linear geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Rb, one Al, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Rb and two Si atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a linear geometry to two Si atoms. In the seventeenth O site, O is bonded in a linear geometry to two Si atoms. In the eighteenth O site, O is bonded in a linear geometry to 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 3-coordinate geometry to one Na and two Si atoms. 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 120 degrees geometry to one Al and one Si atom. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to one Rb, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted trigonal pyramidal geometry to one Rb, one Ba, and two Al atoms. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Rb and two Al atoms. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Rb and two Al atoms. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the thirty-second O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-third O site, O is bonded in a distorted linear geometry to one Rb, one Ba, and two Al atoms. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-fifth O site, O is bonded in a distorted linear geometry to one Rb, one Ba, and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ba, and two Al atoms. In the thirty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the fortieth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ba, and two Al atoms. 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 2-coordinate geometry to one Rb, one Al, and one Si atom. In the forty-third O site, O is bonded in a 2-coordinate geometry to one Rb and two Al atoms. 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 distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a 2-coordinate geometry to one Rb and two Al atoms. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the forty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Al23Ni6 by Materials Project

Al23Ni6Y4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.26 Å. There are a spread of Y–Al bond distances ranging from 3.04–3.38 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.23 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.32 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.34–2.51 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.72 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.57 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.14 Å. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.90 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.13 Å. In the fourth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.68 Å. In the fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. Both Al–Al bond lengths are 2.74 Å. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y, three equivalent Ni, and one Al atom. In the seventh Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. The Al–Al bond length is 2.81 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to one Y, three equivalent Ni, and six Al atoms. There are two shorter (2.61 Å) and one longer (2.74 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlY2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.76 Å. In the tenth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the eleventh Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. In the twelfth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Al11Si13(AgO12)4 by Materials Project

Na7Al11Si13(AgO12)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first 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 2.17–2.65 Å. In the second Na site, Na is bonded in a distorted L-shaped geometry to two O atoms. There are one shorter (2.13 Å) and one longer (2.30 Å) Na–O bond lengths. In the third Na site, Na is bonded in a distorted L-shaped geometry to two O atoms. There are one shorter (2.12 Å) and one longer (2.33 Å) Na–O bond lengths. In the fourth Na site, Na is bonded in a distorted L-shaped geometry to two O atoms. There are one shorter (2.34 Å) and one longer (2.45 Å) Na–O bond lengths. In the fifth Na site, Na is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.87 Å. In the sixth Na site, 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 2.26–2.34 Å. In the seventh 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 2.36–2.78 Å. There are four inequivalent Ag sites. In the first Ag site, Ag is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.17–2.47 Å. In the second Ag site, Ag is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.23–2.55 Å. In the third Ag site, Ag is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.36 Å. In the fourth Ag site, Ag is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.29 Å) and one longer (2.38 Å) Ag–O bond lengths. 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 1.71–1.79 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.83 Å. In the third 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 1.75–1.77 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 1.75–1.77 Å. In the fifth 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 1.72–1.80 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 1.73–1.78 Å. In the seventh Al site, Al is bonded to four O atoms to form distorted corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the eighth 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 1.71–1.81 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the tenth 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 1.67–1.85 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 1.69–1.79 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share 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 second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 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 AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth 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 1.63–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 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 is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the seventh 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 1.62–1.66 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 1.62–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 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 1.57–1.68 Å. In the eleventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. 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 1.57–1.65 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 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 two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 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 Ag and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the nineteenth O site, O is bonded in a linear geometry to one Al and one Si atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Ag and two Al atoms. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Al atoms. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Ag and two Al atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to one Na, one Ag, and two Al atoms. In the thirty-first O site, O is bonded in a distorted trigonal pyramidal geometry to one Na, one Ag, and two Al atoms. In the thirty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Ag, and two Al atoms. In the thirty-third O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to two Na and two Al atoms. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Na and two Al atoms. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to one Na and two Al atoms. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the forty-first O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the forty-third O site, O is bonded in a 4-coordinate geometry to one Na, one Ag, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the forty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al11Si13Ag7O48 by Materials Project

Ca2Ag7Al11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a pentagonal planar geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.48 Å. In the second Ca site, Ca is bonded in a pentagonal planar geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.54 Å. There are seven inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.17–2.50 Å. In the second Ag site, Ag is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.18–2.47 Å. In the third Ag site, Ag is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.26–2.57 Å. In the fourth Ag site, Ag is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.26–2.66 Å. In the fifth Ag site, Ag is bonded in a distorted L-shaped geometry to two O atoms. There are one shorter (2.29 Å) and one longer (2.37 Å) Ag–O bond lengths. In the sixth Ag site, Ag is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.48 Å. In the seventh Ag site, Ag is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.20–2.44 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 1.74–1.81 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 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 and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the fourth 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 1.74–1.78 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 and corners with three AlO4 tetrahedra. 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 1.73–1.83 Å. In the seventh 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 1.71–1.80 Å. In the eighth 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 1.68–1.85 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 1.71–1.81 Å. In the tenth 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 1.68–1.83 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 1.68–1.86 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one 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 third 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 1.57–1.67 Å. In the fourth 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 1.58–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.66 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.69 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 1.61–1.65 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 1.61–1.67 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 1.61–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one 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 twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 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 two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to one Ag, one Al, and one Si atom. In the seventeenth O site, O is bonded in a linear geometry to one Al and one Si atom. In the eighteenth O site, O is bonded in a distorted linear geometry to one Ag, one Al, and one Si atom. In the nineteenth O site, O is bonded in a linear geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Ag and two Al atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Ag and two Al atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Ag and two Al atoms. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Al atoms. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Ag and two Al atoms. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Al atoms. In the thirty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Al atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ca and two Al atoms. In the thirty-third O site, O is bonded in a 2-coordinate geometry to one Ag and two Al atoms. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to two Ca and two Al atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca and two Al atoms. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a linear geometry to two Al atoms. In the thirty-eighth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the fortieth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the forty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the forty-third O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the forty-fifth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Al5Cr)2 by Materials Project

CaCr2Al10 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Cr and twelve Al atoms. All Ca–Cr bond lengths are 3.36 Å. There are four shorter (3.17 Å) and eight longer (3.31 Å) Ca–Al bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Ca–Al bond distances ranging from 3.18–3.33 Å. Cr is bonded in a 12-coordinate geometry to one Ca and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.53–2.76 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–3.10 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. Both Al–Cr bond lengths are 2.73 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–2.92 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.93 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. Both Al–Ca bond lengths are 3.31 Å. Both Al–Cr bond lengths are 2.53 Å. There are two shorter (2.72 Å) and two longer (2.93 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.93 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. Both Al–Cr bond lengths are 2.53 Å. There are a spread of Al–Al bond distances ranging from 2.72–2.93 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to one Ca, two equivalent Cr, and eight Al atoms. Both Al–Al bond lengths are 2.64 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. Both Al–Al bond lengths are 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Al23Ni6 by Materials Project

Yb4Ni6Al23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Yb–Ni bond lengths are 3.23 Å. There are a spread of Yb–Al bond distances ranging from 3.02–3.33 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Yb–Ni bond lengths are 3.18 Å. There are a spread of Yb–Al bond distances ranging from 3.04–3.29 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Yb and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.37–2.52 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.77 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Yb and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.55 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to four equivalent Yb and six Al atoms. There are four shorter (2.89 Å) and two longer (3.16 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.88 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.87–3.13 Å. In the fourth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Yb, three Ni, and one Al atom. The Al–Al bond length is 2.66 Å. In the fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Yb, two Ni, and three Al atoms. Both Al–Al bond lengths are 2.76 Å. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Ni atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to two equivalent Yb, three Ni, and one Al atom. The Al–Al bond length is 2.83 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to one Yb, three equivalent Ni, and six Al atoms. There are two shorter (2.62 Å) and one longer (2.73 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded to two Yb, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlYb2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.72 Å. In the tenth Al site, Al is bonded in a 2-coordinate geometry to three Yb, two equivalent Ni, and one Al atom. In the eleventh Al site, Al is bonded in a distorted single-bond geometry to three Yb, one Ni, and four Al atoms. In the twelfth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al23B50 by Materials Project

Al23B50 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Al sites. In the first Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.47 Å. In the second Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.48 Å. In the third Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.34–2.42 Å. In the fourth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.29–2.47 Å. In the fifth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.47 Å. In the sixth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.48 Å. In the seventh Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.34–2.40 Å. In the eighth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.33–2.44 Å. In the ninth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.29–2.44 Å. In the tenth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.44 Å. In the eleventh Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.33–2.41 Å. In the twelfth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.35–2.41 Å. There are twenty-five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the second B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the third B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the fifth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. The B–B bond length is 1.74 Å. In the sixth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. All B–B bond lengths are 1.73 Å. In the seventh B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the eighth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. Both B–B bond lengths are 1.73 Å. In the ninth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the tenth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.75 Å) B–B bond length. In the eleventh B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. The B–B bond length is 1.73 Å. In the twelfth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the thirteenth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. The B–B bond length is 1.76 Å. In the fourteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) B–B bond length. In the fifteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. The B–B bond length is 1.73 Å. In the sixteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the seventeenth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. The B–B bond length is 1.74 Å. In the eighteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. The B–B bond length is 1.73 Å. In the nineteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. The B–B bond length is 1.73 Å. In the twentieth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.75 Å) B–B bond length. In the twenty-first B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. In the twenty-second B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) B–B bond length. In the twenty-third B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. In the twenty-fourth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. In the twenty-fifth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. The B–B bond length is 1.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al17Si11B7(H3O31)2 by Materials Project

Na2Al17B7Si11(H3O31)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.60–2.86 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.98 Å. There are seventeen inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.86–2.10 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.04 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.06 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.86–2.02 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the eighth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.78–2.09 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.06 Å. In the tenth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.78–2.43 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.78–2.07 Å. In the twelfth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.86–1.94 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.86–2.04 Å. In the fourteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.89–2.03 Å. In the fifteenth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.78–2.40 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the seventeenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of B–O bond distances ranging from 1.48–1.52 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are eleven 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, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Si–O bond distances ranging from 1.57–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Si–O bond distances ranging from 1.62–1.66 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 corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. 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 corners with four AlO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 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 1.57–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are sixty-two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to two Al and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Al and one B atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Al and one B atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Na, one B, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the tenth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three Al and one H atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry

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 SrCa4Al10(SiO5)10 by Materials Project

SrCa4Al10(SiO5)10 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 2.49–2.66 Å. There are eight 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 2.40–2.60 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 2.40–2.60 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 2.40–2.60 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.60 Å. In the sixth 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 2.40–2.61 Å. In the seventh 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 2.39–2.60 Å. In the eighth 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 2.40–2.61 Å. There are twenty 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 AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 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 AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 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 AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 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 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 AlO6 octahedra. There is four shorter (1.89 Å) and two longer (1.97 Å) Al–O bond length. 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 AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 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 AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 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 AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 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 AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 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 AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the twelfth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the fourteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the seventeenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the nineteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the twentieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are twenty 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 1.63–1.66 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 49–61°. 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 48–61°. 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 1.64–1.67 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 48–61°. 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 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 1.63–1.66 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 1.64–1.66 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 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the tenth 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 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the eleventh 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 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the twelfth 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 thirteenth 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 fourteenth 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 fifteenth 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 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the sixteenth 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 1.63–1.66 Å. In the seventeenth 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 1.63–1.66 Å. In the eighteenth 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 1.63–1.67 Å. In the nineteenth 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 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the twentieth 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 octahe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al8V5 by Materials Project

Al8V5 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to five V and seven Al atoms. There are a spread of V–V bond distances ranging from 2.64–2.76 Å. There are a spread of V–Al bond distances ranging from 2.59–2.71 Å. In the second V site, V is bonded in a 12-coordinate geometry to four V and eight Al atoms. There are a spread of V–V bond distances ranging from 2.59–2.85 Å. There are a spread of V–Al bond distances ranging from 2.61–2.75 Å. In the third V site, V is bonded in a distorted cuboctahedral geometry to three V and nine Al atoms. There are two shorter (2.59 Å) and one longer (2.64 Å) V–V bond lengths. There are a spread of V–Al bond distances ranging from 2.64–2.80 Å. In the fourth V site, V is bonded in a 9-coordinate geometry to four V and nine Al atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) V–V bond lengths. There are a spread of V–Al bond distances ranging from 2.68–3.13 Å. In the fifth V site, V is bonded in a distorted q6 geometry to six V and six Al atoms. There are one shorter (2.62 Å) and two longer (2.68 Å) V–V bond lengths. There are a spread of V–Al bond distances ranging from 2.63–2.72 Å. In the sixth V site, V is bonded in a distorted q6 geometry to seven V and five Al atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) V–V bond lengths. There are a spread of V–Al bond distances ranging from 2.62–2.74 Å. In the seventh V site, V is bonded in a distorted q6 geometry to eight V and four Al atoms. There are two shorter (2.63 Å) and two longer (2.72 Å) V–Al bond lengths. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to four V and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.05 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to three V and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to five V and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.11 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to four V and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.89 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to four V and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.91 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to five V and six Al atoms. There are one shorter (2.67 Å) and one longer (2.94 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 10-coordinate geometry to five V and five Al atoms. The Al–Al bond length is 2.85 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to five V and eight Al atoms. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four V and seven Al atoms. The Al–Al bond length is 2.64 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to four V and seven Al atoms.

36 MATERIALS SCIENCE↗