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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↗
DOE OSTI2020

Materials Data on TbCeO4 by Materials Project

TbCeO4 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.41 Å. In the second Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.33–2.42 Å. In the third Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.41 Å. In the fourth Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.40 Å. There are four 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 2.34–2.39 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 2.33–2.38 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 2.33–2.38 Å. 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 2.33–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OTb2Ce2 tetrahedra. In the second O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the third O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 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 Tb4+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the seventh O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the eighth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the ninth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the tenth O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OTb2Ce2 tetrahedra and edges with six OCe4 tetrahedra. In the twelfth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OTb2Ce2 tetrahedra and edges with six OCe4 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OTb2Ce2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZrO4 by Materials Project

HfZrO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.02–2.51 Å. In the second Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.12–2.34 Å. In the third Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.10–2.37 Å. In the fourth Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.19–2.22 Å. There are four 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 2.14–2.35 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 2.05–2.49 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 2.21–2.25 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 2.12–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Hf4+ and two Zr4+ atoms. In the second O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with twelve OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the third O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with sixteen OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the sixth O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with sixteen OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with twelve OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with ten OZr4 tetrahedra and edges with six OHf2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with twelve OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Hf4+ and two Zr4+ atoms. In the thirteenth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf4 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with sixteen OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Hf4+ and two Zr4+ atoms. In the sixteenth O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with ten OZr4 tetrahedra and edges with six OHf2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Al8Fe3(SiO4)12 by Materials Project

Mg9Fe3Al8(SiO4)12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.38 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.38 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.22 Å) and four longer (2.37 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.38 Å. In the fifth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.38 Å. In the sixth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.38 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.25–2.39 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.25–2.39 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.90 Å) and four longer (1.91 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.90 Å) and four longer (1.91 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.90 Å) and four longer (1.91 Å) Al–O bond length. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Si–O bond lengths are 1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Si–O bond lengths are 1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Si–O bond lengths are 1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Si–O bond lengths are 1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Si–O bond lengths are 1.65 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Al2V3 by Materials Project

V3Mn3Al2 is Heusler-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to three equivalent V and five Mn atoms. All V–V bond lengths are 2.57 Å. There are a spread of V–Mn bond distances ranging from 2.56–2.60 Å. In the second V site, V is bonded in a distorted body-centered cubic geometry to one V and seven Mn atoms. The V–V bond length is 2.57 Å. There are a spread of V–Mn bond distances ranging from 2.53–2.57 Å. In the third V site, V is bonded in a distorted body-centered cubic geometry to four V, six Mn, and four Al atoms. There are three shorter (2.98 Å) and three longer (2.99 Å) V–Mn bond lengths. There are three shorter (2.57 Å) and one longer (2.59 Å) V–Al bond lengths. There are three 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 one shorter (2.54 Å) and three longer (2.57 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven V and four Al atoms. There are three shorter (2.56 Å) and one longer (2.61 Å) Mn–Al bond lengths. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.57 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted body-centered cubic geometry to three equivalent V and five Mn atoms. In the second Al site, Al is bonded in a distorted body-centered cubic geometry to one V and seven Mn atoms.

36 MATERIALS SCIENCE↗