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DOE OSTI2020

Materials Data on Mn4Co11Ge5 by Materials Project

Mn4Co11Ge5 is Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co and three equivalent Ge atoms. All Mn–Co bond lengths are 2.48 Å. All Mn–Ge bond lengths are 2.87 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co and six Ge atoms. There are one shorter (2.47 Å) and seven longer (2.48 Å) Mn–Co bond lengths. There are three shorter (2.86 Å) and three longer (2.87 Å) Mn–Ge bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Ge atoms. There are three shorter (2.48 Å) and one longer (2.49 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Ge atoms. All Co–Ge bond lengths are 2.48 Å. In the third Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Ge atoms. All Co–Ge bond lengths are 2.48 Å. In the fourth Co site, Co is bonded in a 8-coordinate geometry to one Mn, three equivalent Co, and four equivalent Ge atoms. All Co–Co bond lengths are 2.48 Å. There are one shorter (2.46 Å) and three longer (2.48 Å) Co–Ge bond lengths. In the fifth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent Mn, one Co, and four Ge atoms. The Co–Co bond length is 2.47 Å. All Co–Ge bond lengths are 2.48 Å. In the sixth Co site, Co is bonded in a 8-coordinate geometry to eight Co and six equivalent Ge atoms. All Co–Ge bond lengths are 2.86 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to six Mn and eight Co atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms. In the third Ge site, Ge is bonded in a distorted body-centered cubic geometry to eleven Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn9Al4V3 by Materials Project

V3Mn9Al4 is Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a body-centered cubic geometry to eight Mn atoms. There are a spread of V–Mn bond distances ranging from 2.51–2.53 Å. In the second V site, V is bonded in a body-centered cubic geometry to eight Mn atoms. There are two shorter (2.51 Å) and six longer (2.52 Å) V–Mn bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are three shorter (2.52 Å) and one longer (2.54 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a body-centered cubic geometry to four V and four equivalent Al atoms. All Mn–Al bond lengths are 2.52 Å. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to three equivalent V, one Mn, and four Al atoms. The Mn–Mn bond length is 2.50 Å. All Mn–Al bond lengths are 2.52 Å. In the fourth Mn site, Mn is bonded in a distorted body-centered cubic geometry to one V, three equivalent Mn, and four equivalent Al atoms. All Mn–Mn bond lengths are 2.51 Å. There are one shorter (2.49 Å) and three longer (2.51 Å) Mn–Al bond lengths. In the fifth Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Mn and six equivalent Al atoms. All Mn–Al bond lengths are 2.89 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Mn atoms. In the second Al site, Al is bonded in a distorted body-centered cubic geometry to eleven Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KO3 by Materials Project

KO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.91 Å. In the second K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.91 Å. In the third K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.92 Å. In the fourth K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.92 Å. In the fifth K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.91 Å. In the sixth K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.91 Å. In the seventh K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.92 Å. In the eighth K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.92 Å. There are nine inequivalent O sites. In the first O site, O is bonded to four K and one O atom to form a mixture of distorted face, edge, and corner-sharing OK4O square pyramids. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li18Fe5N12 by Materials Project

Li18Fe5N12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eighteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.19 Å. In the second Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with four FeN4 tetrahedra, corners with six LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.19 Å. In the third Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with three FeN4 tetrahedra, corners with nine LiN4 tetrahedra, edges with two FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.98–2.12 Å. In the fourth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with seven LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with four LiN4 tetrahedra, corners with four FeN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.11 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N+2.67- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.38 Å. In the seventh Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.23 Å. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N+2.67- atoms. There are a spread of Li–N bond distances ranging from 1.97–2.51 Å. In the ninth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with four FeN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two LiN4 tetrahedra, and edges with two FeN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.12 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to four N+2.67- atoms. There are a spread of Li–N bond distances ranging from 1.96–2.48 Å. In the eleventh Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with two FeN4 tetrahedra, corners with ten LiN4 tetrahedra, edges with two LiN4 tetrahedra, and edges with two FeN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.08 Å. In the thirteenth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with six LiN4 tetrahedra, corners with six FeN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.14 Å. In the fourteenth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with four FeN4 tetrahedra, corners with six LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.17 Å. In the fifteenth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with three FeN4 tetrahedra, corners with nine LiN4 tetrahedra, edges with two FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.12 Å. In the sixteenth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with seven LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.01–2.24 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N+2.67- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.38 Å. In the eighteenth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.27 Å. There are five inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to four N+2.67- atoms to form FeN4 tetrahedra that share corners with ten LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Fe–N bond distances ranging from 1.83–1.94 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to four N+2.67- atoms to form FeN4 tetrahedra that share corners with fourteen LiN4 tetrahedra, edges with two FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Fe–N bond distances ranging from 1.87–1.92 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to four N+2.67- atoms to form FeN4 tetrahedra that share corners with ten LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Fe–N bond distances ranging from 1.82–1.94 Å. In the fourth Fe+2.80+ site, Fe+2.80+ is bonded to four N+2.67- atoms to form distorted FeN4 tetrahedra that share corners with twelve LiN4 tetrahedra, edges with two FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Fe–N bond distances ranging from 1.89–1.93 Å. In the fifth Fe+2.80+ site, Fe+2.80+ is bonded to four N+2.67- atoms to form FeN4 tetrahedra that share corners with fourteen LiN4 tetrahedra, edges with two FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Fe–N bond distances ranging from 1.87–1.93 Å. There are twelve inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the second N+2.67- site, N+2.67- is bonded in a 7-coordinate geometry to six Li1+ and one Fe+2.80+ atom. In the third N+2.67- site, N+2.67- is bonded in a 7-coordinate geometry to six Li1+ and one Fe+2.80+ atom. In the fourth N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the fifth N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the sixth N+2.67- site, N+2.67- is bonded in a 7-coordinate geometry to six Li1+ and one Fe+2.80+ atom. In the seventh N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the eighth N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the ninth N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the tenth N+2.67- site, N+2.67- is bonded in a body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the eleventh N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the twelfth N+2.67- site, N+2.67- is bonded in a 7-coordinate geometry to six Li1+ and one Fe+2.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAu by Materials Project

AuCu crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to four Au1- and eight Cu1+ atoms. There are two shorter (2.82 Å) and two longer (2.84 Å) Au–Au bond lengths. There are a spread of Au–Cu bond distances ranging from 2.70–2.86 Å. In the second Au1- site, Au1- is bonded in a distorted body-centered cubic geometry to two equivalent Au1- and eight Cu1+ atoms. There are a spread of Au–Cu bond distances ranging from 2.72–2.80 Å. In the third Au1- site, Au1- is bonded in a distorted body-centered cubic geometry to eight Cu1+ atoms. There are a spread of Au–Cu bond distances ranging from 2.72–2.74 Å. In the fourth Au1- site, Au1- is bonded in a distorted body-centered cubic geometry to eight Cu1+ atoms. There are two shorter (2.72 Å) and six longer (2.73 Å) Au–Cu bond lengths. In the fifth Au1- site, Au1- is bonded in a distorted body-centered cubic geometry to eight Cu1+ atoms. There are two shorter (2.72 Å) and six longer (2.73 Å) Au–Cu bond lengths. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 8-coordinate geometry to eight Au1- atoms. In the second Cu1+ site, Cu1+ is bonded in a body-centered cubic geometry to eight Au1- atoms. In the third Cu1+ site, Cu1+ is bonded in a body-centered cubic geometry to eight Au1- atoms. In the fourth Cu1+ site, Cu1+ is bonded in a body-centered cubic geometry to eight Au1- atoms. In the fifth Cu1+ site, Cu1+ is bonded in a body-centered cubic geometry to eight Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U17O31 by Materials Project

U17O31 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seventeen inequivalent U+3.65+ sites. In the first U+3.65+ site, U+3.65+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.44 Å. In the second U+3.65+ site, U+3.65+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.37 Å. In the third U+3.65+ site, U+3.65+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.39 Å. In the fourth U+3.65+ site, U+3.65+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.35–2.53 Å. In the fifth U+3.65+ site, U+3.65+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.47 Å. In the sixth U+3.65+ site, U+3.65+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 hexagonal pyramids. There are a spread of U–O bond distances ranging from 2.29–2.39 Å. In the seventh U+3.65+ site, U+3.65+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.23–2.36 Å. In the eighth U+3.65+ site, U+3.65+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.44 Å. In the ninth U+3.65+ site, U+3.65+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.56 Å. In the tenth U+3.65+ site, U+3.65+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing UO7 hexagonal pyramids. There are a spread of U–O bond distances ranging from 2.28–2.38 Å. In the eleventh U+3.65+ site, U+3.65+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.45 Å. In the twelfth U+3.65+ site, U+3.65+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing UO7 hexagonal pyramids. There are a spread of U–O bond distances ranging from 2.30–2.38 Å. In the thirteenth U+3.65+ site, U+3.65+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.25–2.33 Å. In the fourteenth U+3.65+ site, U+3.65+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.48 Å. In the fifteenth U+3.65+ site, U+3.65+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.49 Å. In the sixteenth U+3.65+ site, U+3.65+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 hexagonal pyramids. There are a spread of U–O bond distances ranging from 2.29–2.38 Å. In the seventeenth U+3.65+ site, U+3.65+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.25–2.34 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of distorted corner and edge-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the sixth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the eighth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of distorted corner and edge-sharing OU4 tetrahedra. In the ninth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the tenth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the eleventh O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the twelfth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of distorted corner and edge-sharing OU4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the twentieth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of distorted corner and edge-sharing OU4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the twenty-third O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the thirtieth O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the thirty-first O2- site, O2- is bonded to four U+3.65+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Zr8O19 by Materials Project

Nd2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.36 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Nd–O bond distances ranging from 2.15–2.58 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.37 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.35 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.30 Å. In the fifth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.28 Å. In the sixth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.29 Å. In the seventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.33 Å. In the eighth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.31 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing ONd2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing ONd2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form ONd2Zr2 tetrahedra that share corners with twelve OZr4 tetrahedra and edges with six ONd4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Zr2 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Zr8O19 by Materials Project

Er2Zr8O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.08–2.37 Å. In the second Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.08–2.36 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.39 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.39 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.37 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.32 Å. In the fifth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.29 Å. In the sixth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.35 Å. In the seventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.37 Å. In the eighth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.38 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OEr2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Zr2 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OEr2Zr2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Zr2 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Th8O19 by Materials Project

Th8La2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Th4+ sites. In the first 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 2.37–2.51 Å. 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 2.41–2.46 Å. In the third 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 2.43–2.45 Å. 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 2.43–2.45 Å. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are seven shorter (2.44 Å) and one longer (2.45 Å) Th–O bond lengths. In the sixth 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 2.43–2.45 Å. In the seventh 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 2.42–2.47 Å. In the eighth 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 2.37–2.50 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.55 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.54 Å. There are nineteen 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 four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 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 two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form OLa2Th2 tetrahedra that share corners with twelve OTh4 tetrahedra and edges with six OLa4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the nineteenth 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 Yb2Zr8O19 by Materials Project

Yb2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.22–2.30 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.21–2.30 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.30 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.28 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.27 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.26 Å. In the fifth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.25 Å. In the sixth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.26 Å. In the seventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.27 Å. In the eighth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.31 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYb2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with twelve OYb4 tetrahedra and edges with six OYb2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with fourteen OYb2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of corner and edge-sharing OYb4 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OYb2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with fourteen OYb4 tetrahedra and edges with five OYb2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Th8O19 by Materials Project

Th8Nd2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Th4+ sites. In the first 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 2.36–2.51 Å. 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 2.40–2.47 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.44 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 two shorter (2.43 Å) and six longer (2.44 Å) Th–O bond lengths. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are three shorter (2.43 Å) and five longer (2.44 Å) Th–O bond lengths. In the sixth 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 2.42–2.45 Å. In the seventh 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 2.40–2.47 Å. In the eighth 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 2.36–2.53 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.55 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.55 Å. There are nineteen 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 four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 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 four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2Th2 tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2Th2 tetrahedra. In the twelfth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2Th2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2Th2 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the nineteenth 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 Sm2Zr8O19 by Materials Project

Sm2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.20–2.32 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sm–O bond distances ranging from 2.13–2.50 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.37 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.37 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.32 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.31 Å. In the fifth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. In the sixth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.27 Å. In the seventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.29 Å. In the eighth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.29 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OSm2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OSm2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form distorted OSm2Zr2 tetrahedra that share corners with fourteen OSm4 tetrahedra and edges with five OSm2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form OSm2Zr2 tetrahedra that share corners with fourteen OSm4 tetrahedra and edges with five OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8Gd2O19 by Materials Project

Gd2Ce8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.48 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.48 Å. There are eight 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 2.29–2.46 Å. In the second 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 2.34–2.39 Å. In the third 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 2.35–2.38 Å. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.37 Å) Ce–O bond lengths. In the fifth 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 2.35–2.37 Å. In the sixth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are three shorter (2.36 Å) and five longer (2.37 Å) Ce–O bond lengths. In the seventh 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 2.33–2.39 Å. In the eighth 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 2.29–2.46 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Gd2 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Gd2 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ce4+ atoms to form OCe2Gd2 tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with five OCe2Gd2 tetrahedra. In the tenth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Gd2 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ce4+ atoms to form OCe2Gd2 tetrahedra that share corners with fourteen OGd4 tetrahedra and edges with five OCe2Gd2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4LaCl11 by Materials Project

Sr4LaCl11 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.03–3.09 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.05–3.09 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.10 Å. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.11 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.10 Å. In the sixth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.10 Å. In the seventh Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.04–3.10 Å. In the eighth 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 3.02–3.72 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to twelve Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.97–3.56 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eleven Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.98–3.43 Å. There are twenty-two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. 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 four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form ClSr4 tetrahedra that share corners with sixteen ClSr4 tetrahedra and edges with six ClSr2La2Cl2 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cl1- atoms to form distorted ClSr2La2Cl2 tetrahedra that share corners with twelve ClSr4 tetrahedra, edges with seven ClSr2La2Cl2 tetrahedra, and faces with five ClSr2La2Cl2 tetrahedra. There are one shorter (3.19 Å) and one longer (3.24 Å) Cl–Cl bond lengths. In the seventh Cl1- site, Cl1- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cl1- atoms to form distorted ClSr2La2Cl2 tetrahedra that share corners with twelve ClSr4 tetrahedra, edges with seven ClSr4 tetrahedra, and faces with five ClLa4Cl4 tetrahedra. There are one shorter (3.18 Å) and one longer (3.26 Å) Cl–Cl bond lengths. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sr2+, four La3+, and eight Cl1- atoms. There are a spread of Cl–Cl bond distances ranging from 2.97–3.06 Å. In the ninth Cl1- site, Cl1- is bonded to four La3+ and four Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing ClLa4Cl4 tetrahedra. There are one shorter (2.98 Å) and one longer (3.06 Å) Cl–Cl bond lengths. In the tenth Cl1- site, Cl1- is bonded to four La3+ and four Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing ClLa4Cl4 tetrahedra. There are one shorter (3.00 Å) and one longer (3.03 Å) Cl–Cl bond lengths. In the eleventh Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three La3+ and eight Cl1- atoms. There are a spread of Cl–Cl bond distances ranging from 3.17–3.26 Å. In the twelfth Cl1- site, Cl1- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cl1- atoms to form distorted ClSr2La2Cl2 tetrahedra that share corners with twelve ClLa4Cl4 tetrahedra, edges with seven ClSr4 tetrahedra, and faces with five ClLa4Cl4 tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing ClSr2La2Cl2 tetrahedra. In the fourteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form ClSr4 tetrahedra that share corners with sixteen ClSr2La2Cl2 tetrahedra and edges with six ClSr4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form ClSr4 tetrahedra that share corners with sixteen ClSr2La2Cl2 tetrahedra and edges with six ClSr4 tetrahedra. In the sixteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the nineteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the twentieth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the twenty-first Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the twenty-second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Ce8O19 by Materials Project

Yb2Ce8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.43 Å. In the second Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.43 Å. There are eight 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 2.34–2.38 Å. In the second 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 2.31–2.39 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.36 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 2.35–2.37 Å. In the fifth 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 2.35–2.37 Å. In the sixth 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 2.34–2.38 Å. In the seventh 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 2.31–2.40 Å. In the eighth 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 2.35–2.37 Å. There are nineteen 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 four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 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 four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OYb2Ce2 tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OYb2Ce2 tetrahedra. In the twelfth O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OYb2Ce2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OYb2Ce2 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U8Bi2O19 by Materials Project

U8Bi2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.24–2.41 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 2.32–2.36 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 2.34–2.36 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 2.35–2.37 Å. In the fifth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are one shorter (2.35 Å) and seven longer (2.36 Å) U–O bond lengths. In the sixth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.36 Å) U–O bond lengths. In the seventh 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 eighth 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 2.24–2.40 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.52 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.33 Å) and four longer (2.50 Å) Bi–O bond lengths. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OU2Bi2 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OU2Bi2 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OU4 tetrahedra and edges with five OU2Bi2 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with twelve OU2Bi2 tetrahedra and edges with six OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OBi4 tetrahedra and edges with five OU2Bi2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZr6O14 by Materials Project

CeZr6O14 crystallizes in the orthorhombic Pmm2 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 2.23–2.49 Å. There are seven inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 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 2.10–2.44 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 2.10–2.44 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 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 2.10–2.44 Å. In the sixth 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 2.11–2.43 Å. In the seventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OCeZr3 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Ce4+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ce4+ and two Zr4+ atoms to form OCe2Zr2 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OCeZr3 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OCe2Zr2 tetrahedra and edges with six OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OCe2Zr2 tetrahedra and edges with six OCeZr3 tetrahedra. In the ninth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OCe2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-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 sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y9U5O28 by Materials Project

U5Y9O28 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent U+5.80+ sites. In the first U+5.80+ site, U+5.80+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.14–2.35 Å. In the second U+5.80+ site, U+5.80+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.16–2.34 Å. In the third U+5.80+ site, U+5.80+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.16–2.39 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.39 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.39 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.42 Å. In the fifth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.40 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form OY3U tetrahedra that share corners with sixteen OY2U2 tetrahedra and edges with six OY3U tetrahedra. In the second O2- site, O2- is bonded to two equivalent U+5.80+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the third O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form OY3U tetrahedra that share corners with sixteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the fourth O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the fifth O2- site, O2- is bonded to two U+5.80+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with sixteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the sixth O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the seventh O2- site, O2- is bonded to two U+5.80+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the eighth O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the ninth O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form OY3U tetrahedra that share corners with sixteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the tenth O2- site, O2- is bonded to two U+5.80+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the eleventh O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form OY3U tetrahedra that share corners with sixteen OY2U2 tetrahedra and edges with six OY3U tetrahedra. In the twelfth O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent U+5.80+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with sixteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two U+5.80+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with sixteen OY3U tetrahedra and edges with six OY2U2 tetrahedra.

36 MATERIALS SCIENCE↗