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DOE OSTI2020

Materials Data on NdZr9O20 by Materials Project

NdZr9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight O atoms. There are two shorter (2.38 Å) and six longer (2.39 Å) Nd–O bond lengths. There are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.26 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.27 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.27 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.28 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.28 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra. In the fourth O site, O is bonded to one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTh9O20 by Materials Project

Th9YO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the second Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Th–O bond lengths. In the third Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the fourth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the fifth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. Y is bonded in a body-centered cubic geometry to eight O atoms. All Y–O bond lengths are 2.43 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Th atoms to form OTh4 tetrahedra that share corners with sixteen OYTh3 tetrahedra and edges with six OTh4 tetrahedra. In the second O site, O is bonded to three Th and one Y atom to form OYTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the third O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O site, O is bonded to three Th and one Y atom to form OYTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the fifth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O site, O is bonded to four Th atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the seventh O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O site, O is bonded to three Th and one Y atom to form OYTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the ninth O site, O is bonded to three Th and one Y atom to form a mixture of edge and corner-sharing OYTh3 tetrahedra. In the tenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTh9O20 by Materials Project

Th9NdO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the second Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.40–2.44 Å. In the third Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.45 Å. In the fourth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.45 Å. In the fifth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.42 Å) and four longer (2.44 Å) Th–O bond lengths. Nd is bonded in a body-centered cubic geometry to eight O atoms. All Nd–O bond lengths are 2.48 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O site, O is bonded to three Th and one Nd atom to form a mixture of edge and corner-sharing ONdTh3 tetrahedra. In the fourth O site, O is bonded to three Th and one Nd atom to form a mixture of edge and corner-sharing ONdTh3 tetrahedra. In the fifth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventh O site, O is bonded to three Th and one Nd atom to form a mixture of edge and corner-sharing ONdTh3 tetrahedra. In the eighth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the ninth O site, O is bonded to three Th and one Nd atom to form a mixture of edge and corner-sharing ONdTh3 tetrahedra. In the tenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9SmO20 by Materials Project

SmCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight O atoms. All Sm–O bond lengths are 2.42 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.38 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Sm tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the third O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the ninth O site, O is bonded to one Sm and three Ce atoms to form a mixture of corner and edge-sharing OCe3Sm tetrahedra. In the tenth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5TiAs3 by Materials Project

Li5TiAs3 is Fluorite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three TiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one TiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.61–2.77 Å. In the second Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three TiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one TiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.61–2.77 Å. In the third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three TiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one TiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.69 Å. In the fourth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three TiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one TiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.61–2.77 Å. In the fifth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three TiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one TiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.69 Å. In the sixth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent TiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent TiAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are two shorter (2.55 Å) and two longer (2.69 Å) Li–As bond lengths. In the seventh Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three TiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one TiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.58–2.69 Å. In the eighth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three TiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one TiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.58–2.69 Å. In the ninth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent TiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent TiAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are two shorter (2.55 Å) and two longer (2.69 Å) Li–As bond lengths. In the tenth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three TiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one TiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.60–2.78 Å. In the eleventh Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent TiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent TiAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are two shorter (2.55 Å) and two longer (2.69 Å) Li–As bond lengths. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four As3- atoms to form TiAs4 tetrahedra that share corners with two equivalent TiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.56 Å) Ti–As bond lengths. In the second Ti4+ site, Ti4+ is bonded to four As3- atoms to form TiAs4 tetrahedra that share corners with two equivalent TiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.56 Å) Ti–As bond lengths. In the third Ti4+ site, Ti4+ is bonded to four As3- atoms to form TiAs4 tetrahedra that share corners with two equivalent TiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.56 Å) Ti–As bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to four As3- atoms to form TiAs4 tetrahedra that share corners with two equivalent TiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.56 Å) Ti–As bond lengths. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two Ti4+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the third As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two Ti4+ atoms. In the fourth As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the fifth As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the sixth As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9YO20 by Materials Project

Ce9YO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. All Ce–O bond lengths are 2.36 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. Y is bonded in a body-centered cubic geometry to eight O atoms. All Y–O bond lengths are 2.38 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Y tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to three Ce and one Y atom to form OCe3Y tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the third O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O site, O is bonded to three Ce and one Y atom to form OCe3Y tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventh O site, O is bonded to three Ce and one Y atom to form OCe3Y tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the eighth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the ninth O site, O is bonded to three Ce and one Y atom to form a mixture of edge and corner-sharing OCe3Y tetrahedra. In the tenth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U7Cd3O20 by Materials Project

U7Cd3O20 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent U+4.86+ sites. In the first U+4.86+ site, U+4.86+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.27–2.30 Å. In the second U+4.86+ site, U+4.86+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.26–2.32 Å. In the third U+4.86+ site, U+4.86+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.29 Å) and two longer (2.30 Å) U–O bond lengths. In the fourth U+4.86+ site, U+4.86+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.20–2.32 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.39–2.42 Å. In the second Cd2+ site, Cd2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.40–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two U+4.86+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OU2Cd2 tetrahedra. In the second O2- site, O2- is bonded to three U+4.86+ and one Cd2+ atom to form a mixture of edge and corner-sharing OU3Cd tetrahedra. In the third O2- site, O2- is bonded to three U+4.86+ and one Cd2+ atom to form a mixture of edge and corner-sharing OU3Cd tetrahedra. In the fourth O2- site, O2- is bonded to three U+4.86+ and one Cd2+ atom to form a mixture of edge and corner-sharing OU3Cd tetrahedra. In the fifth O2- site, O2- is bonded to three U+4.86+ and one Cd2+ atom to form OU3Cd tetrahedra that share corners with sixteen OU2Cd2 tetrahedra and edges with six OU3Cd tetrahedra. In the sixth O2- site, O2- is bonded to three U+4.86+ and one Cd2+ atom to form a mixture of edge and corner-sharing OU3Cd tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZr7O16 by Materials Project

CeZr7O16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.46 Å. There are five inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.46 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the third Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.52 Å. In the fourth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.47 Å. In the fifth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.45 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted corner and edge-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with twelve OZr4 tetrahedra and edges with five OCeZr3 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted corner and edge-sharing OCeZr3 tetrahedra. In the fifth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted corner and edge-sharing OCeZr3 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with fourteen OCeZr3 tetrahedra and edges with four OZr4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eleventh O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted corner and edge-sharing OCeZr3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with thirteen OCeZr3 tetrahedra and edges with five OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNd6(CuO6)2 by Materials Project

LiNd6(CuO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.10 Å. There are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.76 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.73 Å. In the third Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.73 Å. In the fourth Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.73 Å. In the fifth Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.75 Å. In the sixth Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.73 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.00 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Cu2 octahedra, corners with four ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–71°. In the second O2- site, O2- is bonded to four Nd3+ and two Cu+2.50+ atoms to form distorted ONd4Cu2 octahedra that share corners with two OLiNd4Cu octahedra, corners with twelve ONd4 tetrahedra, edges with two OLiNd4Cu octahedra, edges with two ONd4 tetrahedra, and faces with four OLiNd4Cu octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Cu2 octahedra, corners with four ONd4 tetrahedra, edges with two OLiNd4Cu octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–71°. In the fourth O2- site, O2- is bonded to one Li1+, four Nd3+, and one Cu+2.50+ atom to form distorted OLiNd4Cu octahedra that share corners with two ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two OLiNd4Cu octahedra, edges with two ONd4 tetrahedra, and faces with four OLiNd4Cu octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Cu2 octahedra, corners with four ONd4 tetrahedra, edges with two OLiNd4Cu octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–71°. In the sixth O2- site, O2- is bonded to one Li1+, four Nd3+, and one Cu+2.50+ atom to form distorted OLiNd4Cu octahedra that share corners with two ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two OLiNd4Cu octahedra, edges with two ONd4 tetrahedra, and faces with four OLiNd4Cu octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded to four Nd3+ and two Cu+2.50+ atoms to form distorted ONd4Cu2 octahedra that share corners with two OLiNd4Cu octahedra, corners with twelve ONd4 tetrahedra, edges with two OLiNd4Cu octahedra, edges with two ONd4 tetrahedra, and faces with four OLiNd4Cu octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to one Li1+, four Nd3+, and one Cu+2.50+ atom to form distorted OLiNd4Cu octahedra that share corners with two ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, edges with two ONd4 tetrahedra, and faces with four OLiNd4Cu octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Cu2 octahedra, corners with four ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–71°. In the tenth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Cu2 octahedra, corners with four ONd4 tetrahedra, edges with two OLiNd4Cu octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–71°. In the eleventh O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Cu2 octahedra, corners with four ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–71°. In the twelfth O2- site, O2- is bonded to one Li1+, four Nd3+, and one Cu+2.50+ atom to form distorted OLiNd4Cu octahedra that share corners with two OLiNd4Cu octahedra, corners with twelve ONd4 tetrahedra, edges with two OLiNd4Cu octahedra, edges with two ONd4 tetrahedra, and faces with four OLiNd4Cu octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTh9O20 by Materials Project

Th9CeO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are seven shorter (2.43 Å) and one longer (2.44 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.42–2.44 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are one shorter (2.42 Å) and seven longer (2.43 Å) Th–O bond lengths. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.42–2.44 Å. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.42 Å) and six longer (2.43 Å) Th–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.40 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the ninth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the tenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5U5O19 by Materials Project

Sr5U5O19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.66 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sr–O bond distances ranging from 2.51–2.65 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.90 Å. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.65 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.64 Å. There are five inequivalent U+5.60+ sites. In the first U+5.60+ site, U+5.60+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.36 Å. In the second U+5.60+ site, U+5.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.98–2.41 Å. In the third U+5.60+ site, U+5.60+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.42 Å. In the fourth U+5.60+ site, U+5.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.58 Å. In the fifth U+5.60+ site, U+5.60+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of U–O bond distances ranging from 2.05–2.20 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSr3U tetrahedra, corners with three equivalent OSrU3 trigonal pyramids, and edges with five OSr3U tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U+5.60+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with fourteen OSr3U tetrahedra and edges with six OSrU3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two equivalent U+5.60+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the sixth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the seventh O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSrU3 tetrahedra, edges with three OSr3U tetrahedra, and edges with two equivalent OSrU3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.60+ atoms. In the ninth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the tenth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 tetrahedra that share corners with thirteen OSrU3 tetrahedra, corners with two equivalent OSrU3 trigonal pyramids, and edges with six OSr3U tetrahedra. In the eleventh O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 tetrahedra that share corners with ten OSr3U tetrahedra and edges with six OSrU3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 tetrahedra that share corners with sixteen OSrU3 tetrahedra and edges with six OSr3U tetrahedra. In the thirteenth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 trigonal pyramids that share corners with seven OSrU3 tetrahedra, corners with two equivalent OSrU3 trigonal pyramids, and edges with four OSr3U tetrahedra. In the fourteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the fifteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the sixteenth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 tetrahedra that share corners with twelve OSrU3 tetrahedra, corners with two equivalent OSrU3 trigonal pyramids, edges with five OSr3U tetrahedra, and an edgeedge with one OSrU3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the eighteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with seven OSr3U tetrahedra, an edgeedge with one OSr3U tetrahedra, and an edgeedge with one OSrU3 trigonal pyramid. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U+5.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4ThO10 by Materials Project

ThCe4O10 is Fluorite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.41 Å) Th–O bond lengths. There are five inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.36–2.39 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are three shorter (2.37 Å) and five longer (2.38 Å) Ce–O bond lengths. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.38 Å) Ce–O bond lengths. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.36–2.39 Å. In the fifth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are one shorter (2.36 Å) and seven longer (2.38 Å) Ce–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to one Th4+ and three Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Th4+ and two Ce4+ atoms to form OCe2Th2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra. In the sixth O2- site, O2- is bonded to one Th4+ and three Ce4+ atoms to form OCe3Th tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra. In the seventh O2- site, O2- is bonded to one Th4+ and three Ce4+ atoms to form OCe3Th tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to one Th4+ and three Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Th4+ and two Ce4+ atoms to form OCe2Th2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrU9O20 by Materials Project

U9ZrO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.36 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.35 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.36 Å. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.36 Å. In the fifth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.35 Å) U–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.28 Å) Zr–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OZrU3 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OZrU3 tetrahedra. In the fourth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OZrU3 tetrahedra. In the fifth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the sixth O2- site, O2- is bonded to four U4+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OZrU3 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the tenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5La3Nb2O12 by Materials Project

Li5La3Nb2O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.76 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.67 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.68 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 1.95–2.55 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.67 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.55 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.59 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.56 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.52 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.65 Å. There are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.68 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.71 Å. In the third La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.74 Å. In the fourth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.78 Å. In the fifth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.67 Å. In the sixth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.61 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share an edgeedge with one LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Nb–O bond distances ranging from 1.99–2.09 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share an edgeedge with one LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.99–2.09 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Nb–O bond distances ranging from 2.01–2.08 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted octahedral geometry to three Li1+, two La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two La3+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to two Li1+, two La3+, and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6OF11 by Materials Project

Mn6OF11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.14–2.43 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to one O2- and seven F1- atoms. The Mn–O bond length is 2.27 Å. There are a spread of Mn–F bond distances ranging from 2.24–2.37 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded in a distorted trigonal bipyramidal geometry to one O2- and four F1- atoms. The Mn–O bond length is 1.88 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.04 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded in a distorted body-centered cubic geometry to one O2- and seven F1- atoms. The Mn–O bond length is 2.14 Å. There are a spread of Mn–F bond distances ranging from 2.26–2.38 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded in a distorted body-centered cubic geometry to one O2- and seven F1- atoms. The Mn–O bond length is 2.50 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.50 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.23–2.39 Å. In the seventh Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.15–2.43 Å. In the eighth Mn+2.17+ site, Mn+2.17+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Mn–O bond length is 1.90 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.69 Å. In the ninth Mn+2.17+ site, Mn+2.17+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Mn+2.17+ atoms. In the second O2- site, O2- is bonded to four Mn+2.17+ atoms to form distorted OMn4 tetrahedra that share corners with six FMn4 tetrahedra and an edgeedge with one FMn4 tetrahedra. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the second F1- site, F1- is bonded to four Mn+2.17+ atoms to form distorted FMn4 tetrahedra that share corners with two equivalent OMn4 tetrahedra, corners with ten FMn4 tetrahedra, and edges with five FMn4 tetrahedra. In the third F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded to four Mn+2.17+ atoms to form FMn4 tetrahedra that share corners with two equivalent OMn4 tetrahedra, corners with ten FMn4 tetrahedra, and edges with five FMn4 tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the tenth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the twelfth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the fifteenth F1- site, F1- is bonded to four Mn+2.17+ atoms to form distorted FMn4 tetrahedra that share corners with ten FMn4 tetrahedra, an edgeedge with one OMn4 tetrahedra, and edges with five FMn4 tetrahedra. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to four Mn+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi13Pt3I7 by Materials Project

Pt3Bi12I2BiI4I crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydriodic acid molecules; one BiI4 ribbon oriented in the (0, 1, 0) direction; and one Pt3Bi12I2 sheet oriented in the (0, 0, 1) direction. In the BiI4 ribbon, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.99–3.32 Å. In the second Bi1+ site, Bi1+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.93–3.41 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom. In the fourth I1- site, I1- is bonded in a water-like geometry to two Bi1+ atoms. In the fifth I1- site, I1- is bonded in a distorted water-like geometry to two Bi1+ atoms. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom. In the eighth I1- site, I1- is bonded in a water-like geometry to two equivalent Bi1+ atoms. In the Pt3Bi12I2 sheet, there are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.90–2.96 Å. In the second Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.90–2.98 Å. In the third Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.89–2.96 Å. In the fourth Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.91–2.97 Å. In the fifth Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.89–2.96 Å. In the sixth Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.90–2.96 Å. There are twenty-four inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two equivalent I1- atoms. There are one shorter (3.67 Å) and one longer (3.68 Å) Bi–I bond lengths. In the second Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the third Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the fourth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.62 Å) and one longer (3.75 Å) Bi–I bond lengths. In the fifth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.63 Å) and one longer (3.75 Å) Bi–I bond lengths. In the sixth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the seventh Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the eighth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.66 Å) and one longer (3.68 Å) Bi–I bond lengths. In the ninth Bi1+ site, Bi1+ is bonded in a distorted rectangular see-saw-like geometry to two Pt2- and two I1- atoms. There are one shorter (3.63 Å) and one longer (3.74 Å) Bi–I bond lengths. In the tenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the eleventh Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the twelfth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two equivalent I1- atoms. There are one shorter (3.65 Å) and one longer (3.68 Å) Bi–I bond lengths. In the thirteenth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.63 Å) and one longer (3.74 Å) Bi–I bond lengths. In the fourteenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the fifteenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the sixteenth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.61 Å) and one longer (3.76 Å) Bi–I bond lengths. In the seventeenth Bi1+ site, Bi1+ is bonded in a distorted rectangular see-saw-like geometry to two Pt2- and two I1- atoms. There are one shorter (3.60 Å) and one longer (3.73 Å) Bi–I bond lengths. In the eighteenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the nineteenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the twentieth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.62 Å) and one longer (3.75 Å) Bi–I bond lengths. In the twenty-first Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.66 Å) and one longer (3.67 Å) Bi–I bond lengths. In the twenty-second Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the twenty-third Bi1+ site, Bi1+ is bonded in a distorted rectangular see-saw-like geometry to two Pt2- and two I1- atoms. There are one shorter (3.61 Å) and one longer (3.74 Å) Bi–I bond lengths. In the twenty-fourth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Bi1+ atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to eight Bi1+ atoms. In the third I1- site, I1- is bonded in a 8-coordinate geometry to eight Bi1+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to four Bi1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9ThCl22 by Materials Project

Sr9ThCl22 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve Cl1- atoms to form SrCl12 cuboctahedra that share corners with four equivalent SrCl12 cuboctahedra, corners with sixteen equivalent ClSr3ThCl2 tetrahedra, and edges with eight equivalent ClSr3ThCl2 tetrahedra. There are a spread of Sr–Cl bond distances ranging from 3.27–3.52 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.57 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.04 Å) and four longer (3.05 Å) Sr–Cl bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. All Sr–Cl bond lengths are 3.06 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.57 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to twelve Cl1- atoms. There are a spread of Th–Cl bond distances ranging from 3.00–3.52 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to twelve Cl1- atoms. There are a spread of Th–Cl bond distances ranging from 3.00–3.52 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to four Sr2+, two equivalent Th4+, and eight equivalent Cl1- atoms. All Cl–Cl bond lengths are 3.14 Å. In the second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to three Sr2+, one Th4+, and two Cl1- atoms to form distorted ClSr3ThCl2 tetrahedra that share corners with two equivalent SrCl12 cuboctahedra, corners with twelve ClSr4 tetrahedra, an edgeedge with one SrCl12 cuboctahedra, edges with seven ClSr4 tetrahedra, and faces with five equivalent ClSr3ThCl2 tetrahedra. The Cl–Cl bond length is 3.14 Å. In the fifth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to four Sr2+, two equivalent Th4+, and eight equivalent Cl1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Sb2Te by Materials Project

K8Sb2Te crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a trigonal non-coplanar geometry to two Sb3- and one Te2- atom. Both K–Sb bond lengths are 3.56 Å. The K–Te bond length is 3.59 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. In the third Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. All Sb–K bond lengths are 3.56 Å. In the fourth Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. All Sb–K bond lengths are 3.56 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. In the second Te2- site, Te2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. All Te–K bond lengths are 3.59 Å.

36 MATERIALS SCIENCE↗