Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “cubic”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce9GdO20 by Materials Project

GdCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Gd–O bond lengths. 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 2.35–2.37 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. There are four shorter (2.36 Å) and four longer (2.37 Å) Ce–O bond lengths. 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 2.35–2.37 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 2.35–2.37 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 OCe3Gd tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the third O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 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 one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 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 OCe3Gd tetrahedra. In the ninth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the tenth O site, O is bonded to one Gd and three Ce atoms to form a mixture of edge and corner-sharing OCe3Gd tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdPb8F19 by Materials Project

NdPb8F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.34–2.80 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.49–3.10 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–2.65 Å. In the third Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.74 Å. In the fourth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.70 Å. In the fifth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.56–2.66 Å. In the sixth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.66 Å. In the seventh Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.61 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.59 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to four Pb2+ atoms. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the seventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the eighth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the ninth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the tenth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the eleventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the twelfth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the thirteenth F1- site, F1- is bonded to one Nd3+ and three equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing FNdPb3 tetrahedra. In the fourteenth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Pb2+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Nd3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Nd3+ atoms. In the eighteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Pb2+ atoms. In the nineteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZr9O20 by Materials Project

LaZr9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.43 Å. 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 2.19–2.29 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 2.18–2.30 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 2.20–2.29 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 2.19–2.29 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 2.19–2.30 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 La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 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 La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 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 La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5TiP3 by Materials Project

Li5TiP3 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.61 Å. In the second Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.61 Å. In the third Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.69 Å. In the fourth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.61 Å. In the fifth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, edges with two equivalent TiP4 tetrahedra, and edges with four LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.46–2.60 Å. In the sixth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.70 Å. In the seventh Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.61 Å. In the eighth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.71 Å. In the ninth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, edges with two equivalent TiP4 tetrahedra, and edges with four LiP4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.59 Å) Li–P bond lengths. In the tenth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.69 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four P3- atoms to form TiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, and edges with six LiP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.48 Å) Ti–P bond lengths. In the second Ti4+ site, Ti4+ is bonded to four P3- atoms to form TiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, and edges with six LiP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.48 Å) Ti–P bond lengths. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to six Li1+ and two Ti4+ atoms. In the second P3- site, P3- is bonded in a body-centered cubic geometry to six Li1+ and two Ti4+ atoms. In the third P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the fourth P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the fifth P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the sixth P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5GeAs3 by Materials Project

Li5GeAs3 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.62–2.66 Å. In the second Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent GeAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.65 Å. In the third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.78 Å. In the fourth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.62–2.65 Å. In the fifth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.77 Å. In the sixth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent GeAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.65 Å. In the seventh Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.81 Å. In the eighth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.78 Å. In the ninth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.62–2.66 Å. In the tenth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.65 Å) Li–As bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.75 Å. In the second Ge4+ site, Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.74 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the second As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the third As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the fourth As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two Ge4+ atoms. In the fifth As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the sixth As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
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↗