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DOE OSTI2020

Materials Data on Sr2La18AlSi11O52 by Materials Project

Sr2La18AlSi11O52 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 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.96 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.95 Å. There are eighteen inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.74 Å. In the second La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.32–2.82 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.48–2.90 Å. In the fourth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.79 Å. In the fifth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.77 Å. In the sixth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.32–2.73 Å. In the seventh La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.71 Å. In the eighth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.48–2.92 Å. In the ninth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.48–2.93 Å. In the tenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.90 Å. In the eleventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.90 Å. In the twelfth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.77 Å. In the thirteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.31–2.73 Å. In the fourteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.76 Å. In the fifteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.69 Å. In the sixteenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.49–2.89 Å. In the seventeenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.31–2.73 Å. In the eighteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.75 Å. Al is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are eleven inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the seventh Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the ninth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the tenth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the eleventh Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are fifty-two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the second O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twenty-fourth O site, O is bonded in a distorted tetrahedral geometry to three La and one Al atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to three La and one Al atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three La and one Si atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the thirty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-fifth O site, O is bonded in a trigonal planar geometry to three La atoms. In the forty-sixth O site, O is bonded in a trigonal planar geometry to three La atoms. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-ninth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fiftieth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fifty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fifty-second O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Al12Si12(AgO24)2 by Materials Project

Ca5Al12Si12(AgO24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.63 Å. In the third Ca2+ site, Ca2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.54 Å. In the fourth Ca2+ site, Ca2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.55 Å. In the fifth Ca2+ site, Ca2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.49 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–2.89 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.61 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- 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 1.73–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- 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 1.72–1.84 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- 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 1.74–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- 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 seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.83 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.82 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- 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 1.68–1.82 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- 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 1.68–1.82 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- 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 1.68–1.82 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- 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 1.68–1.82 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- 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 Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- 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 1.57–1.70 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.59 Å) and two longer (1.68 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- 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 1.61–1.67 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- 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 1.58–1.71 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- 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 1.60–1.66 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two Ag1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Ag1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Ta4S25 by Materials Project

Rb6Ta4S25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.86 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.56–3.99 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.55–3.97 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.69 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to ten S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–4.02 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.74 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.45–3.70 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.57–3.95 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.90 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.71 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.57–3.97 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.86 Å. There are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.25–2.88 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.96 Å. In the third Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.97 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.97 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.95 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.88 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.25–2.88 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.25–2.88 Å. There are fifty inequivalent S+1.04- sites. In the first S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the second S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the third S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the fourth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the fifth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.11 Å. In the sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the seventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the eighth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the tenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the eleventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. In the twelfth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the thirteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.11 Å. In the fourteenth S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the fifteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, two Ta5+, and one S+1.04- atom. In the sixteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the seventeenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the eighteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the nineteenth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. The S–S bond length is 2.06 Å. In the twentieth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the twenty-first S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the twenty-second S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. In the twenty-third S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the twenty-fourth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. The S–S bond length is 2.06 Å. In the twenty-fifth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the twenty-sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the twenty-seventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the twenty-eighth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) S–S bond lengths. In the twenty-ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the thirtieth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the thirty-first S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.11 Å. In the thirty-second S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the thirty-third S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the thirty-fourth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the thirty-fifth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the thirty-sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. In the thirty-seventh S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. In the thirty-eighth S+1.04- site, S+1.04- is bonded in a water-like geometry to two S+1.04- atoms. In the thirty-ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the fortieth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the forty-first S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the forty-second S+1.04- site, S+1.04- is bonded in a water-like geometry to two S+1.04- atoms. The S–S bond length is 2.06 Å. In the forty-third S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. In the forty-fourth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. In the forty-fifth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the forty-sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. In the forty-seventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the forty-eighth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the forty-ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the fiftieth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEr3F10 by Materials Project

KEr3F10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted tetrahedral geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.26 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.27 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.30 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.71 Å) and one longer (2.73 Å) K–F bond lengths. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of K–F bond distances ranging from 2.76–2.81 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.30 Å. In the seventh K1+ site, K1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of K–F bond distances ranging from 2.77–2.79 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are one shorter (2.79 Å) and three longer (2.80 Å) K–F bond lengths. There are sixteen inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.40 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.38 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.36 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.37 Å. In the fifth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.37 Å. In the sixth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.37 Å. In the seventh Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.35 Å. In the eighth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.39 Å. In the ninth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.36 Å. In the tenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.18–2.39 Å. In the eleventh Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.37 Å. In the twelfth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.38 Å. In the thirteenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.37 Å. In the fourteenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.42 Å. In the fifteenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.42 Å. In the sixteenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.37 Å. There are fifty-two inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the third F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fourth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the eleventh F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the fourteenth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the sixteenth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the twenty-fourth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Er3+ atoms. In the twenty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms. In the twenty-ninth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the thirty-second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-third F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Er3+ atoms. In the thirty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirty-eighth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-ninth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fortieth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms. In the forty-second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the forty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the forty-fifth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-sixth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-seventh F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-eighth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the fiftieth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the fifty-first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifty-second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNbP4O13 by Materials Project

LiNbP4O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–1.90 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.60 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.59 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.87 Å) and one longer (1.88 Å) Li–O bond length. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.98–2.04 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.98–2.03 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.03 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of P–O bond distances ranging from 1.46–1.67 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of P–O bond distances ranging from 1.46–1.67 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of P–O bond distances ranging from 1.47–1.66 Å. There are fifty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nb5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the forty-seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the forty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fiftieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one P5+ atom. In the fifty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fifty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb25S48 by Materials Project

Nb25S48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-five inequivalent Nb+3.84+ sites. In the first Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.49–2.56 Å. In the second Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Nb–S bond distances ranging from 2.47–2.50 Å. In the third Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. In the fourth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the fifth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the sixth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. In the seventh Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the eighth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. There are four shorter (2.48 Å) and two longer (2.49 Å) Nb–S bond lengths. In the ninth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.53 Å. In the tenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.45–2.52 Å. In the eleventh Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.52 Å. In the twelfth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the thirteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the fourteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.51 Å. In the fifteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the sixteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Nb–S bond distances ranging from 2.44–2.52 Å. In the seventeenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and face-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. In the eighteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.54 Å. In the nineteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.54 Å. In the twentieth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.64 Å. In the twenty-first Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.55 Å. In the twenty-second Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the twenty-third Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the twenty-fourth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.50 Å) Nb–S bond lengths. In the twenty-fifth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. There are forty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twentieth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirtieth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirty-first S2- site, S2- is bonded to four Nb+3.84+ atoms to form edge-sharing SNb4 trigonal pyramids. In the thirty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the thirty-third S2- site, S2- is bonded to four Nb+3.84+ atoms to form distorted edge-sharing SNb4 trigonal pyramids. In the thirty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.84+ atoms. In the thirty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.84+ atoms. In the thirty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the thirty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the thirty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fortieth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the forty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the forty-third S2- site, S2- is bonded to four Nb+3.84+ atoms to form distorted edge-sharing SNb4 trigonal pyramids. In the forty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.84+ atoms. In the forty-sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Si2O5 ribbons oriented in the (0, 1, 0) direction and one Si13O25 sheet oriented in the (0, 0, 1) direction. In each Si2O5 ribbon, there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.56–1.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the Si13O25 sheet, there are twenty-six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the thirteenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fifteenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.62 Å. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.61 Å) and one longer (1.62 Å) Si–O bond length. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.61 Å) and one longer (1.62 Å) Si–O bond length. In the nineteenth Si4+ site, Si4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.53–1.63 Å. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the twenty-first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the twenty-second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. In the twenty-third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the twenty-fourth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the twenty-fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. In the twenty-sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.62 Å. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-sixth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fiftieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSnBr3 by Materials Project

InIn15(SnBr3)16 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one indium molecule and one In15(SnBr3)16 framework. In the In15(SnBr3)16 framework, there are fifteen inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.44–3.50 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.08 Å) and one longer (3.13 Å) In–Br bond lengths. In the third In1+ site, In1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.45–3.55 Å. In the fourth In1+ site, In1+ is bonded in a 4-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.17–3.48 Å. In the fifth In1+ site, In1+ is bonded in a 2-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.06–3.48 Å. In the sixth In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.17–3.39 Å. In the seventh In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.16–3.41 Å. In the eighth In1+ site, In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.19–3.45 Å. In the ninth In1+ site, In1+ is bonded in a 1-coordinate geometry to seven Br1- atoms. There are a spread of In–Br bond distances ranging from 3.38–3.59 Å. In the tenth In1+ site, In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.22–3.46 Å. In the eleventh In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.15 Å) and one longer (3.22 Å) In–Br bond lengths. In the twelfth In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.21 Å) and one longer (3.27 Å) In–Br bond lengths. In the thirteenth In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.08 Å) and one longer (3.15 Å) In–Br bond lengths. In the fourteenth In1+ site, In1+ is bonded in a 2-coordinate geometry to eight Br1- atoms. There are a spread of In–Br bond distances ranging from 3.18–3.54 Å. In the fifteenth In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.10 Å) and one longer (3.14 Å) In–Br bond lengths. There are sixteen inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three Br1- atoms. There are one shorter (2.72 Å) and two longer (2.85 Å) Sn–Br bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.76–3.19 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.77–3.14 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (2.73 Å) and one longer (2.98 Å) Sn–Br bond lengths. In the fifth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.75–3.16 Å. In the sixth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.82–3.18 Å. In the seventh Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.80–3.26 Å. In the eighth Sn2+ site, Sn2+ is bonded in a square pyramidal geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.76–3.16 Å. In the ninth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.70–3.21 Å. In the tenth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.71–3.21 Å. In the eleventh Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.76–3.27 Å. In the twelfth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.80–3.18 Å. In the thirteenth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.78–3.34 Å. In the fourteenth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to three Br1- atoms. There are two shorter (2.72 Å) and one longer (3.09 Å) Sn–Br bond lengths. In the fifteenth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.79–3.19 Å. In the sixteenth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.74–3.31 Å. There are forty-eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two In1+ and one Sn2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one In1+ and one Sn2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one In1+ and one Sn2+ atom. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sn2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two In1+ and one Sn2+ atom. In the ninth Br1- site, Br1- is bonded in a 1-coordinate geometry to two In1+ and one Sn2+ atom. In the tenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two In1+ and one Sn2+ atom. In the eleventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sn2+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the fourteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two Sn2+ atoms. In the fifteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two Sn2+ atoms. In the sixteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the seventeenth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the eighteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the nineteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ and two Sn2+ atoms. In the twentieth Br1- site, Br1- is bonded in a tetrahedral geometry to two In1+ and two Sn2+ atoms. In the twenty-first Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the twenty-second Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the twenty-third Br1- site, Br1- is bonded in a distorted water-like geometry to one In1+ and two Sn2+ atoms. In the twenty-fourth Br1- site, Br1- is bonded in a single-bond geometry to one In1+ and one Sn2+ atom. In the twenty-fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the twenty-sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the twenty-seventh Br1- site, Br1- is bonded in a distorted water-like geometry to two Sn2+ atoms. In the twenty-eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the twenty-ninth Br1- site, Br1- is bonded in a distorted tetrahedral geometry to two In1+ and two Sn2+ atoms. In the thirtieth Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the thirty-first Br1- site, Br1- is bonded in a distorted single-bond geometry to two In1+ and one Sn2+ atom. In the thirty-second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the thirty-third Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the thirty-fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two Sn2+ atoms. In the thirty-fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two Sn2+ atoms. In the thirty-sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the thirty-seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the thirty-eighth Br1- site, Br1- is bonded in a bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the thirty-ninth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two In1+ and one Sn2+ atom. In the fortieth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In the forty-first Br1- site, Br1- is bonded in a 1-coordinate geometry to two In1+ and one Sn2+ atom. In the forty-second Br1- site, Br1- is bonded in an L-shaped geometry to two Sn2+ atoms. In the forty-third Br1- site, Br1- is bonded in a distorted single-bond geometry to two In1+ and one Sn2+ atom. In the forty-fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two In1+ and one Sn2+ atom. In the forty-fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ and one Sn2+ atom. In the forty-sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Sn2+ atom. In the forty-seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to two In1+ and one Sn2+ atom. In the forty-eighth Br1- site, Br1- is bonded in a single-bond geometry to one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPO4 by Materials Project

AlPO4 is Low Tridymite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.82 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.82 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three PO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.65–1.86 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.67–1.91 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.67–1.92 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.69–2.08 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, corners with two AlO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.69–1.99 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.68–2.03 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.67–1.94 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.70–1.95 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.70–1.96 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three PO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three PO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.46–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, corners with two AlO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, corners with two AlO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Al3+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Al3+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb8P15O56 by Materials Project

(Nb8(P5O17)3)2(O2)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of five water molecules and one Nb8(P5O17)3 framework. In the Nb8(P5O17)3 framework, there are eight inequivalent Nb+4.62+ sites. In the first Nb+4.62+ site, Nb+4.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.48–1.99 Å. In the second Nb+4.62+ site, Nb+4.62+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.17 Å. In the third Nb+4.62+ site, Nb+4.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.65–1.90 Å. In the fourth Nb+4.62+ site, Nb+4.62+ is bonded in a linear geometry to two O2- atoms. Both Nb–O bond lengths are 1.20 Å. In the fifth Nb+4.62+ site, Nb+4.62+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Nb–O bond distances ranging from 1.72–2.03 Å. In the sixth Nb+4.62+ site, Nb+4.62+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.72–2.22 Å. In the seventh Nb+4.62+ site, Nb+4.62+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) Nb–O bond length. In the eighth Nb+4.62+ site, Nb+4.62+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.49 Å. There are fifteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.54–2.43 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.05–2.29 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.13–1.99 Å. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.88–2.53 Å. In the fifth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.88–2.02 Å. In the sixth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.12–1.98 Å. In the seventh P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–2.16 Å. In the eighth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.13–1.93 Å. In the ninth P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.55–2.42 Å. In the tenth P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.08–1.99 Å. In the eleventh P5+ site, P5+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.88–2.47 Å. In the twelfth P5+ site, P5+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.88–2.56 Å. In the thirteenth P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.17–2.01 Å. In the fourteenth P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.08–2.45 Å. In the fifteenth P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.53–2.43 Å. There are fifty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+, one P5+, and two O2- atoms. There is one shorter (1.91 Å) and one longer (1.96 Å) O–O bond length. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two P5+ and two O2- atoms. The O–O bond length is 1.89 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two P5+ and three O2- atoms. There are a spread of O–O bond distances ranging from 1.95–2.72 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 2.70 Å. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+, one P5+, and one O2- atom. The O–O bond length is 1.86 Å. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two P5+ and two O2- atoms. The O–O bond length is 1.92 Å. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Nb+4.62+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.62+, one P5+, and two O2- atoms. The O–O bond length is 2.04 Å. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to one Nb+4.62+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two P5+ and three O2- atoms. There are one shorter (2.68 Å) and one longer (2.74 Å) O–O bond lengths. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one Nb+4.62+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.62+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 2.62 Å. In the forty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two P5+ and three O2- atoms. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+, one P5+, and two O2- atoms. In the forty-eighth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.62+ and one P5+ atom. In the forty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb+4.62+ and one P5+ atom. In the fiftieth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the fifty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Nb+4.62+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SiN3 by Materials Project

Li5SiN3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.95–2.23 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with four SiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, and an edgeedge with one SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.36 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two SiN4 tetrahedra, corners with seven LiN4 tetrahedra, an edgeedge with one LiN4 tetrahedra, and edges with two SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.12 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two SiN4 tetrahedra, corners with seven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, edges with two SiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.04–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with three SiN4 tetrahedra, corners with five LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one LiN4 tetrahedra, edges with two SiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.06–2.21 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.45 Å. In the eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with three SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, and edges with two LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.17 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.92–2.15 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.98–2.08 Å. In the eleventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.04 Å. In the twelfth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with three SiN4 tetrahedra, corners with six LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one LiN4 tetrahedra, edges with two SiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.08–2.19 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.21 Å. In the fourteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, edges with two LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 1.99–2.23 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.14 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.10 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three N3- atoms. There are two shorter (2.01 Å) and one longer (2.20 Å) Li–N bond lengths. In the eighteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three SiN4 tetrahedra, corners with five LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one SiN4 tetrahedra, edges with two LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.03–2.30 Å. In the nineteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two SiN4 tetrahedra, corners with six LiN4 tetrahedra, an edgeedge with one LiN4 tetrahedra, edges with two SiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 1.99–2.11 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.92–2.10 Å. In the twenty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two SiN4 tetrahedra, corners with four LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one SiN4 tetrahedra, and edges with two LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.15 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.98–2.29 Å. In the twenty-third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.30 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.98–2.23 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three SiN4 tetrahedra, corners with five LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, and edges with two LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.26 Å. In the twenty-sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.89–2.04 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three LiN4 tetrahedra, corners with three SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.18 Å. In the twenty-eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.95–2.28 Å. In the twenty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three LiN4 tetrahedra, corners with three SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one LiN4 tetrahedra, and an edgeedge with one SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.18 Å. In the thirtieth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.94–2.33 Å. In the thirty-first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.27 Å. In the thirty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.31 Å. In the thirty-third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.24 Å. In the thirty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.19 Å. In the thirty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with three SiN4 tetrahedra, corners with two LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, edges with three LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.05–2.23 Å. In the thirty-sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.28 Å. In the thirty-seventh Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.94–2.42 Å. In the thirty-eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.95–2.52 Å. In the thirty-ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.89–2.02 Å. In the fortieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.06 Å. In the forty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one LiN4 tetrahedra, and edges with two SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.14 Å. In the forty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.30 Å. In the forty-third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.48 Å. In the forty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three SiN4 tetrahedra, corners with five LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one LiN4 tetrahedra, and an edgeedge with one SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.23 Å. In the forty-fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.14 Å. In the forty-sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.29 Å. In the forty-seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with two LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, edges with three LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.03–2.20 Å. In the forty-eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.39 Å. In the forty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that shar

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 Na7Bi3P12(Pb5O24)2 by Materials Project

Na7Bi3P12(Pb5O24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.05 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.91 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.06 Å. In the fifth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.99 Å. In the sixth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.00 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.93 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.82 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.83 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.07 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.00 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–3.02 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.04 Å. In the seventh Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share a cornercorner with one PbO6 pentagonal pyramid, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.31–2.78 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.07 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–3.07 Å. In the tenth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share a cornercorner with one PbO6 pentagonal pyramid, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.98 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–3.06 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–3.01 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.85 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid and an edgeedge with one PbO6 pentagonal pyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PbO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the twelfth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Bi3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Pb2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Pb2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Bi3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Cd(Si5O12)2 by Materials Project

CdAl2(Si5O12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.54 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.40 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.84 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- 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. There are twenty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- 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. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- 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 1.59–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- 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 1.60–1.70 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- 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 eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- 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 1.63–1.68 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- 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 fourteenth Si4+ site, Si4+ is bonded to four O2- 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 1.59–1.68 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- 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 1.60–1.66 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighteenth Si4+ site, Si4+ is bonded to four O2- 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 1.59–1.65 Å. In the nineteenth Si4+ site, Si4+ is bonded to four O2- 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 twentieth Si4+ site, Si4+ is bonded to four O2- 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. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+, one Al3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+, one Al3+, and one Si4+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Al11Si13(AgO16)3 by Materials Project

Ca4Al11Si13(AgO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.49 Å. In the second Ca2+ site, Ca2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.51 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.97 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.68 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.18–2.48 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–3.02 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–3.10 Å. There are eleven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- 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 1.74–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- 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 1.71–1.82 Å. In the third Al3+ site, Al3+ is bonded to four O2- 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 fourth Al3+ site, Al3+ is bonded to four O2- 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 1.74–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- 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 sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.83 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- 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 1.70–1.84 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- 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 tenth Al3+ site, Al3+ is bonded to four O2- 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 Al3+ site, Al3+ is bonded to four O2- 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. There are thirteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- 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 1.59–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- 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 Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- 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 eighth Si4+ site, Si4+ is bonded to four O2- 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 ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- 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 1.60–1.65 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- 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. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Ag1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Ag1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Ag1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Ag1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Al11TlSi13O48 by Materials Project

Sr5TlAl11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.83 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.61 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.89 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.38 Å) and one longer (2.53 Å) Sr–O bond lengths. Tl1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.58 Å) and one longer (2.76 Å) Tl–O bond lengths. There are eleven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- 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 1.69–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.75 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- 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 1.73–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- 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 1.74–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- 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 1.74–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- 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 1.68–1.81 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- 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 1.70–1.82 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- 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 ninth Al3+ site, Al3+ is bonded to four O2- 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 1.70–1.82 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- 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 1.70–1.84 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- 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 1.71–1.79 Å. There are thirteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- 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 Si4+ site, Si4+ is bonded to four O2- 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 Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- 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 Si4+ site, Si4+ is bonded to four O2- 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 sixth Si4+ site, Si4+ is bonded to four O2- 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 seventh Si4+ site, Si4+ is bonded to four O2- 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 eighth Si4+ site, Si4+ is bonded to four O2- 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 1.61–1.70 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- 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 tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded to four O2- 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 1.59–1.66 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Sr2+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Tl1+, and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+ and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the forty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Tl1+, and two Al3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Al3+ atoms. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom.

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 Na7Al10Si14(AgO16)3 by Materials Project

Na7Al10Si14(AgO16)3 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 2.35–2.41 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.17 Å) and one longer (2.19 Å) Na–O bond lengths. In the third 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 2.15–2.40 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.77 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.76 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.56 Å. In the seventh Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.60 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 2.28–2.49 Å. In the second 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 2.33–2.56 Å. In the third 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 2.27–2.48 Å. There are ten 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 1.72–1.79 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 1.72–1.80 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 and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 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 1.71–1.85 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 1.72–1.77 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 1.72–1.79 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.82 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 1.69–1.80 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 1.73–1.80 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 1.71–1.78 Å. There are fourteen 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 1.62–1.67 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 1.62–1.66 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 1.59–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 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 1.60–1.66 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 1.59–1.66 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 1.62–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.70 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 1.62–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 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 1.61–1.68 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 1.61–1.68 Å. In the fourteenth 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. 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, one Al, and one Si atom. 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, one Al, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to one Ag, one Al, and one Si atom. In the fifteenth O site, O is bonded in a linear geometry to one Al and one Si atom. 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 bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and 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 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 bent 150 degrees geometry to one Al and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. 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 and two Al atoms. In the twenty-eighth O site, O is bonded in a 2-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 distorted trigonal bipyramidal geometry to three Na and two Al atoms. In the thirty-second O site, O is bonded in a 2-coordinate 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 T-shaped geometry to one Na and two Al atoms. In the thirty-fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a distorted bent 150 degrees 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 distorted bent 150 degrees 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 distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. 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↗