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DOE OSTI2020

Materials Data on La20Al3Si9O52 by Materials Project

La20Al3Si9O52 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent La sites. In the first 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 2.45–2.93 Å. In the second 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 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 2.49–2.92 Å. In the fourth 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 2.45–2.92 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 2.32–2.82 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 2.35–2.91 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 2.35–2.85 Å. In the eighth 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 2.34–2.93 Å. In the ninth 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 2.34–2.92 Å. In the tenth 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 2.33–2.93 Å. In the eleventh 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 2.34–3.00 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 2.35–2.85 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 2.31–2.90 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 2.35–2.91 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 2.35–2.90 Å. In the sixteenth 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 2.33–2.84 Å. In the seventeenth 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 2.42–2.99 Å. In the eighteenth 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 2.39–2.98 Å. In the nineteenth 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 2.46–3.00 Å. In the twentieth 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 2.42–2.99 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al site, Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the third Al site, Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the third 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 fourth 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 fifth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.66 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 (1.66 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 (1.64 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 are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the ninth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. 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 Al atom. In the second O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three La and one Al 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 three La and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three La and one Al 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 distorted tetrahedral geometry to three La and one Al atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three 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 distorted tetrahedral geometry to three La and one Al atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twentieth O site, O is bonded in a distorted single-bond 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 distorted single-bond geometry to three La and one Si atom. In the twenty-third O site, O is bonded in a distorted tetrahedral geometry to three La and one Al atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three La and one Si 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 trigonal planar geometry to three La atoms. In the twenty-eighth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Al 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 1-coordinate geometry to three La and one Si atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the thirty-third O site, O is bonded in a 1-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 Si atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to three La and one Si 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 three La and one Si atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Al 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 three La and one Al atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. 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 three La and one Si atom. In the forty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fiftieth O site, O is bonded in a 1-coordinate geometry to three 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 three La and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20P12Cl(O16F)3 by Materials Project

Sr20P12Cl(O16F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.41–2.77 Å. The Sr–Cl bond length is 2.78 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.86 Å. The Sr–F bond length is 2.44 Å. In the third 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 2.61–2.95 Å. In the fourth 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 2.60–2.96 Å. In the fifth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.52–2.81 Å. The Sr–F bond length is 2.45 Å. In the sixth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.84 Å. The Sr–F bond length is 2.45 Å. In the seventh Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.44–2.80 Å. The Sr–Cl bond length is 2.78 Å. In the eighth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.44–2.76 Å. The Sr–Cl bond length is 2.79 Å. In the ninth 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 2.59–3.05 Å. In the tenth 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 2.60–2.96 Å. In the eleventh 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 2.58–3.03 Å. In the twelfth 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 2.60–2.96 Å. In the thirteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.55–2.83 Å. The Sr–F bond length is 2.44 Å. In the fourteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.55–2.83 Å. The Sr–F bond length is 2.45 Å. In the fifteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.53–2.81 Å. The Sr–F bond length is 2.45 Å. In the sixteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.80 Å. The Sr–F bond length is 2.45 Å. In the seventeenth 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 2.56–3.05 Å. In the eighteenth 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 2.59–3.02 Å. In the nineteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.52–2.81 Å. The Sr–F bond length is 2.45 Å. In the twentieth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.84 Å. The Sr–F bond length is 2.44 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the nineteenth O site, O is bonded in a distorted tetrahedral geometry to three Sr and one P atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-sixth O site, O is bonded in a distorted tetrahedral geometry to three Sr and one P atom. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. Cl is bonded in a trigonal non-coplanar geometry to three Sr atoms. There are three inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Sr atoms. In the second F site, F is bonded in a trigonal planar geometry to three Sr atoms. In the third F site, F is bonded in a trigonal planar geometry to three Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20P12Br(O16F)3 by Materials Project

Sr20P12Br(O16F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty 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 2.59–2.96 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 2.58–2.99 Å. In the third 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 2.57–3.09 Å. In the fourth 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 2.59–3.07 Å. In the fifth 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 2.56–3.09 Å. In the sixth Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.59 Å. In the seventh 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 2.60–2.96 Å. In the eighth 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 2.59–2.99 Å. In the ninth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. The Sr–F bond length is 2.43 Å. In the tenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Br atom. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. The Sr–Br bond length is 2.97 Å. In the eleventh Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Br atom. There are a spread of Sr–O bond distances ranging from 2.43–2.85 Å. The Sr–Br bond length is 2.95 Å. In the twelfth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. The Sr–F bond length is 2.45 Å. In the thirteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Br atom. There are a spread of Sr–O bond distances ranging from 2.45–2.85 Å. The Sr–Br bond length is 2.96 Å. In the fourteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.50–2.86 Å. The Sr–F bond length is 2.43 Å. In the fifteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.92 Å. The Sr–F bond length is 2.52 Å. In the sixteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. The Sr–F bond length is 2.43 Å. In the seventeenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. The Sr–F bond length is 2.44 Å. In the eighteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. The Sr–F bond length is 2.52 Å. In the nineteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.86 Å. The Sr–F bond length is 2.43 Å. In the twentieth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.90 Å. The Sr–F bond length is 2.52 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-fifth O site, O is bonded in a distorted tetrahedral geometry to three Sr and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-eighth O site, O is bonded in a distorted tetrahedral geometry to three Sr and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the thirty-seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-second O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. Br is bonded in a 3-coordinate geometry to three Sr atoms. There are three inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Sr atoms. In the second F site, F is bonded in a trigonal non-coplanar geometry to three Sr atoms. In the third F site, F is bonded in a trigonal planar geometry to three Sr atoms.

36 MATERIALS SCIENCE↗
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 Ba16S16O59 by Materials Project

Ba16S16O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.28 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.20 Å. In the fifth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. In the sixth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.31 Å. In the seventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.32 Å. In the eighth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.31 Å. In the ninth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.35 Å. In the tenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.37 Å. In the eleventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.31 Å. In the twelfth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.38 Å. In the thirteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.43 Å. In the fourteenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.32 Å. In the fifteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.44 Å. In the sixteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. There are sixteen inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fifth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) S–O bond length. In the sixth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the seventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the eighth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the ninth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.54–1.56 Å. In the tenth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the eleventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the twelfth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the thirteenth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.53–1.56 Å. In the fourteenth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fifteenth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.53 Å) and two longer (1.55 Å) S–O bond length. In the sixteenth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) S–O bond length. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-ninth O site, O is bonded in a distorted tetrahedral geometry to three Ba and one S atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fiftieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-third O site, O is bonded in a 4-coordinate geometry to three Ba and one S atom. In the fifty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-fifth O site, O is bonded in a distorted tetrahedral geometry to three Ba and one S atom. In the fifty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca18Eu2P12(SO16)3 by Materials Project

Ca18Eu2P12(SO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.95 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.51 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.82 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. In the fourth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. There are one shorter (3.00 Å) and one longer (3.02 Å) Ca–S bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–2.51 Å. In the fifth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. There are one shorter (3.01 Å) and one longer (3.04 Å) Ca–S bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–2.55 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.99 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.93 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.80 Å. In the ninth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.81 Å. In the tenth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.83 Å. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.01 Å. In the twelfth Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.93 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.50 Å. In the thirteenth Ca site, Ca is bonded in a 5-coordinate geometry to one S and five O atoms. The Ca–S bond length is 3.00 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.51 Å. In the fourteenth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Ca–S bond lengths. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the fifteenth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. Both Ca–S bond lengths are 3.02 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.52 Å. In the sixteenth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.75 Å. In the seventeenth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the eighteenth Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.93 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.55 Å. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 8-coordinate geometry to two S and six O atoms. There are one shorter (2.90 Å) and one longer (2.93 Å) Eu–S bond lengths. There are a spread of Eu–O bond distances ranging from 2.39–3.17 Å. In the second Eu site, Eu is bonded in a 5-coordinate geometry to two S and six O atoms. Both Eu–S bond lengths are 2.92 Å. There are a spread of Eu–O bond distances ranging from 2.40–3.17 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent S sites. In the first S site, S is bonded to four Ca and two Eu atoms to form face-sharing SCa4Eu2 octahedra. In the second S site, S is bonded in an octahedral geometry to six Ca atoms. In the third S site, S is bonded to four Ca and two Eu atoms to form face-sharing SCa4Eu2 octahedra. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one Eu, and one P atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Eu, and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-seventh O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the forty-seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ca7S12(ClO16)3 by Materials Project

Na13Ca7S12(O16Cl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.85 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.33–2.81 Å. The Na–Cl bond length is 2.86 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.78 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.81 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.62 Å. In the seventh Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. The Na–Cl bond length is 2.78 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.87 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.62 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.58–2.84 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.97 Å. In the twelfth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.97 Å. In the thirteenth Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.33–2.81 Å. The Na–Cl bond length is 2.73 Å. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.68 Å. The Ca–Cl bond length is 2.79 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.31–2.77 Å. The Ca–Cl bond length is 2.79 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. The Ca–Cl bond length is 2.79 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.30–2.76 Å. The Ca–Cl bond length is 2.80 Å. In the sixth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. The Ca–Cl bond length is 2.73 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. The Ca–Cl bond length is 2.80 Å. There are twelve inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the sixth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the seventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the eighth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the tenth S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the eleventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the twelfth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the forty-first O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the forty-third O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the forty-seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to two Na and one Ca atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Na and two Ca atoms. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗