Search NASA⌕ Search

SEARCH · Search NASA

Results for “Body”

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

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

At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr9ScO20 by Materials Project

ScZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Sc–O bond distances ranging from 2.13–2.42 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.42 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.41 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.40 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.41 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the eleventh O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twelfth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the thirteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fourteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fifteenth O site, O is bonded to one Sc and three Zr atoms to form OZr3Sc tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the sixteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr9O20 by Materials Project

YZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.26–2.43 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.39 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.40 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.42 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.40 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.41 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.39 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.39 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the eleventh O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the twelfth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the thirteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the fourteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the fifteenth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the sixteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y10U4O27 by Materials Project

U4Y10O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.06–2.27 Å. In the second U6+ site, U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.10–2.42 Å. In the third U6+ site, U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.12–2.37 Å. In the fourth U6+ site, U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.08–2.59 Å. There are ten 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 2.33–2.42 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 2.33–2.47 Å. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.72 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 2.32–2.63 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the sixth 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 2.30–2.43 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.46 Å. In the eighth 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 2.24–2.63 Å. In the ninth 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 2.30–2.46 Å. In the tenth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 hexagonal pyramids. There are a spread of Y–O bond distances ranging from 2.27–2.38 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with fifteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the second O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one U6+ and three Y3+ atoms. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with sixteen OY2U2 tetrahedra and edges with five OY3U tetrahedra. In the fifth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with thirteen OY2U2 tetrahedra and edges with three OY4 tetrahedra. In the sixth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with thirteen OY3U tetrahedra and edges with three OY2U2 tetrahedra. In the seventh O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra. In the eighth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the ninth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with ten OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the tenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the eleventh O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2U2 tetrahedra. In the fourteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with thirteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the sixteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the seventeenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with fourteen OY4 tetrahedra and edges with four OY3U tetrahedra. In the eighteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra. In the nineteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the twentieth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form OY3U tetrahedra that share corners with fourteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the twenty-first O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two U6+ and two Y3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one U6+ and three Y3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrU4O10 by Materials Project

U4ZrO10 is Fluorite-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 2.31–2.35 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 2.33–2.35 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 2.32–2.36 Å. In the fifth 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 2.29–2.36 Å. In the sixth 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 2.32–2.37 Å. 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 2.32–2.38 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 2.30–2.36 Å. There are two 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 2.24–2.33 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 2.24–2.31 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the second O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OZrU3 tetrahedra. In the third O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the fourth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OU4 tetrahedra. In the fifth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the sixth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OU4 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OU4 tetrahedra. In the tenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the eleventh O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the twelfth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OZrU3 tetrahedra. In the thirteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the fifteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OU4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OZrU3 tetrahedra. In the eighteenth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the nineteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the twentieth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3U7O20 by Materials Project

U7Zr3O20 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven 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 2.30–2.35 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 2.31–2.36 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 2.31–2.35 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 2.32–2.37 Å. In the fifth 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 2.31–2.38 Å. In the sixth 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 2.32–2.38 Å. 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 2.30–2.35 Å. There are three 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 2.25–2.29 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 2.24–2.33 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 2.25–2.30 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent U4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 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 three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent U4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the sixth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the seventh O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the tenth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the eleventh O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the twelfth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the thirteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the fourteenth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the fifteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OU4 tetrahedra. In the sixteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the seventeenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the eighteenth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OZrU3 tetrahedra. In the nineteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the twentieth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OZrU3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZr9O20 by Materials Project

CeZr9O20 crystallizes in the triclinic P1 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 2.22–2.48 Å. There are nine inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.49 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 2.10–2.48 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 2.09–2.48 Å. In the fourth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.49 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 2.10–2.50 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 2.10–2.47 Å. In the seventh Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.47 Å. In the eighth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.47 Å. In the ninth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.50 Å. There are twenty 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 in a 4-coordinate geometry to four Zr4+ atoms. In the third 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 fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with ten OCeZr3 tetrahedra and edges with four OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with ten OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the ninth 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 tenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with ten OZr4 tetrahedra and edges with five OCeZr3 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with eleven OZr4 tetrahedra and edges with four 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 twelve OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with thirteen OZr4 tetrahedra and edges with five OCeZr3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifteenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with eleven OZr4 tetrahedra and edges with six OCeZr3 tetrahedra. In the sixteenth 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 seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the nineteenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with nine OZr4 tetrahedra and edges with five OCeZr3 tetrahedra. In the twentieth 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 Li5Sm3(SbO6)2 by Materials Project

Li5Sm3(SbO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.43 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.43 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.16 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.52 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.71 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.52 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.36 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.19 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Li–O bond distances ranging from 1.85–1.98 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.65 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.74 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Li–O bond distances ranging from 1.88–1.95 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.26 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.74 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–O bond distances ranging from 1.88–1.96 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.75 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.41 Å. In the twentieth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.15 Å. There are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.63 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.65 Å. In the third Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.58 Å. In the fourth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.64 Å. In the fifth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.66 Å. In the sixth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.66 Å. In the seventh Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.60 Å. In the eighth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.67 Å. In the ninth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.60 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.68 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.81 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.62 Å. There are eight inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the sixth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the seventh Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two LiO4 tetrahedra. There are four shorter (2.02 Å) and two longer (2.03 Å) Sb–O bond lengths. In the eighth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.04 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to one Li1+, two Sm3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLiSm2Sb tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sm3+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Sm3+, and one Sb5+ atom to form distorted corner-sharing OLiSm2Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two Sm3+, and one Sb5+ atom to form distorted corner-sharing OLiSm2Sb tetrahedra. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+, two Sm3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLiSm2Sb tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Sm3+, and one Sb5+ atom to form distorted corner-sharing OLiSm2Sb tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sm3+, and one Sb5+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sm3+, and one Sb5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sm3+, and one Sb5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted octahedral geometry to three Li1+, two Sm3+, and one Sb5+ atom. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the forty-fir

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrHfO4 by Materials Project

PrHfO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.69 Å. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.69 Å. In the third Pr4+ site, Pr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.72 Å. In the fourth Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.68 Å. In the fifth Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.70 Å. In the sixth Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.68 Å. In the seventh Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.69 Å. In the eighth Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.66 Å. There are eight inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.12–2.50 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.11–2.57 Å. In the third Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.12–2.56 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.10–2.53 Å. In the fifth 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 2.11–2.47 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.11–2.55 Å. In the seventh 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 2.12–2.48 Å. In the eighth Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.10–2.52 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the second O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with two OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Hf4+ atoms. In the sixth O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with two OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the ninth O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with two OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Hf4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the thirteenth O2- site, O2- is bonded to four Pr4+ atoms to form OPr4 tetrahedra that share corners with nine OPr4 tetrahedra and edges with two OPr2Hf2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the fifteenth O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with four OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the seventeenth O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Hf4+ atoms. In the nineteenth O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with four OPr2Hf2 tetrahedra and edges with three OPr4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twenty-first O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with ten OPr2Hf2 tetrahedra and an edgeedge with one OPr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with four OPr2Hf2 tetrahedra and edges with three OPr4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twenty-fifth O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with four OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Hf4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Pr4+ atoms to form OPr4 tetrahedra that share corners with nine OPr4 tetrahedra and edges with two OPr2Hf2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms. In the thirty-first O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with two OPr4 tetrahedra and edges with three OPr2Hf2 tetrahedra. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGa4Fe3Co8 by Materials Project

ScFe3Co8Ga4 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to eight Co and six equivalent Ga atoms. There are six shorter (2.55 Å) and two longer (2.61 Å) Sc–Co bond lengths. All Sc–Ga bond lengths are 2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to eight Co and three equivalent Ga atoms. There are a spread of Fe–Co bond distances ranging from 2.44–2.50 Å. All Fe–Ga bond lengths are 2.89 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Co atoms. There are two shorter (2.46 Å) and six longer (2.50 Å) Fe–Co bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four Fe and four equivalent Ga atoms. There are one shorter (2.47 Å) and three longer (2.50 Å) Co–Fe bond lengths. There are one shorter (2.46 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to four Fe and four equivalent Ga atoms. There are one shorter (2.46 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to one Sc, three equivalent Fe, and four Ga atoms. There are one shorter (2.43 Å) and three longer (2.52 Å) Co–Ga bond lengths. In the fourth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent Sc, one Fe, and four equivalent Ga atoms. There are three shorter (2.49 Å) and one longer (2.68 Å) Co–Ga bond lengths. In the fifth Co site, Co is bonded in a body-centered cubic geometry to four Fe and four Ga atoms. There are one shorter (2.49 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the sixth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent Sc, one Fe, and four equivalent Ga atoms. The Co–Fe bond length is 2.44 Å. There are three shorter (2.49 Å) and one longer (2.68 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Co atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to three equivalent Sc, three equivalent Fe, and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Ga3Co8Ge by Materials Project

Mn4Co8Ga3Ge is Tungsten-derived 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 six Ga atoms. There are a spread of Mn–Co bond distances ranging from 2.47–2.50 Å. All Mn–Ga bond lengths are 2.86 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co, three equivalent Ga, and three equivalent Ge atoms. There are a spread of Mn–Co bond distances ranging from 2.44–2.49 Å. All Mn–Ga bond lengths are 2.85 Å. All Mn–Ge bond lengths are 2.87 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Ga atoms. There are one shorter (2.47 Å) and three longer (2.48 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are three shorter (2.47 Å) and one longer (2.49 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ga, and three equivalent Ge atoms. The Co–Ga bond length is 2.51 Å. All Co–Ge bond lengths are 2.47 Å. In the fourth Co site, Co is bonded in a body-centered cubic geometry to four Mn, three equivalent Ga, and one Ge atom. All Co–Ga bond lengths are 2.48 Å. The Co–Ge bond length is 2.46 Å. In the fifth Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Ga atoms. There are one shorter (2.47 Å) and three longer (2.48 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to six Mn and eight Co atoms. In the second Ga site, Ga is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn11Al4V by Materials Project

VMn11Al4 is Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight Mn atoms. All V–Mn bond lengths are 2.49 Å. There are eight inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four Mn and four Al atoms. All Mn–Mn bond lengths are 2.47 Å. There are one shorter (2.47 Å) and three longer (2.48 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to four Mn and four equivalent Al atoms. There are one shorter (2.45 Å) and three longer (2.48 Å) Mn–Mn bond lengths. There are one shorter (2.46 Å) and three longer (2.49 Å) Mn–Al bond lengths. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to one V, three equivalent Mn, and four Al atoms. All Mn–Mn bond lengths are 2.49 Å. There are one shorter (2.47 Å) and three longer (2.48 Å) Mn–Al bond lengths. In the fourth Mn site, Mn is bonded in a distorted body-centered cubic geometry to three equivalent V, one Mn, and four equivalent Al atoms. The Mn–Mn bond length is 2.50 Å. There are three shorter (2.48 Å) and one longer (2.53 Å) Mn–Al bond lengths. In the fifth Mn site, Mn is bonded in a distorted body-centered cubic geometry to four Mn and four equivalent Al atoms. There are one shorter (2.45 Å) and three longer (2.48 Å) Mn–Mn bond lengths. There are one shorter (2.46 Å) and three longer (2.49 Å) Mn–Al bond lengths. In the sixth Mn site, Mn is bonded in a 8-coordinate geometry to eight Mn and six Al atoms. There are three shorter (2.84 Å) and three longer (2.88 Å) Mn–Al bond lengths. In the seventh 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 2.87 Å. In the eighth Mn site, Mn is bonded in a distorted body-centered cubic geometry to four Mn and four equivalent Al atoms. There are one shorter (2.45 Å) and three longer (2.48 Å) Mn–Mn bond lengths. There are one shorter (2.46 Å) and three longer (2.49 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 fourteen 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 Mn4Fe8SiGe3 by Materials Project

Mn4Fe8Ge3Si is Tungsten-derived 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 Fe and three equivalent Ge atoms. There are a spread of Mn–Fe bond distances ranging from 2.46–2.51 Å. All Mn–Ge bond lengths are 2.84 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Fe, three equivalent Ge, and three equivalent Si atoms. There are a spread of Mn–Fe bond distances ranging from 2.40–2.48 Å. All Mn–Ge bond lengths are 2.84 Å. All Mn–Si bond lengths are 2.84 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four Mn and four Ge atoms. There are three shorter (2.46 Å) and one longer (2.47 Å) Fe–Ge bond lengths. In the second Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn and four Ge atoms. There are three shorter (2.46 Å) and one longer (2.49 Å) Fe–Ge bond lengths. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.44 Å. In the fourth Fe site, Fe is bonded in a body-centered cubic geometry to four Mn, three equivalent Ge, and one Si atom. All Fe–Ge bond lengths are 2.48 Å. The Fe–Si bond length is 2.40 Å. In the fifth Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. There are one shorter (2.40 Å) and three longer (2.48 Å) Fe–Mn bond lengths. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.44 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to six Mn and eight Fe atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to eight Fe atoms. Si is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Fe4Co8Si by Materials Project

Fe4Co8Ga3Si is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Co atoms. There are a spread of Fe–Co bond distances ranging from 2.47–2.54 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Co atoms. There are a spread of Fe–Co bond distances ranging from 2.41–2.49 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four Fe and four Ga atoms. There are three shorter (2.47 Å) and one longer (2.48 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe and four Ga atoms. There are three shorter (2.47 Å) and one longer (2.49 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent Fe, one Ga, and three equivalent Si atoms. The Co–Ga bond length is 2.50 Å. All Co–Si bond lengths are 2.45 Å. In the fourth Co site, Co is bonded in a body-centered cubic geometry to four Fe, three equivalent Ga, and one Si atom. All Co–Ga bond lengths are 2.49 Å. The Co–Si bond length is 2.38 Å. In the fifth Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent Fe, one Ga, and three equivalent Si atoms. The Co–Ga bond length is 2.50 Å. All Co–Si bond lengths are 2.45 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Co atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight Co atoms. Si is bonded in a distorted body-centered cubic geometry to eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Insert device for fuel injection

An insert device includes a first coupling body inserted into an engine cylinder head. The first coupling body extends around a center axis to define a first interior volume of the first coupling body that is shaped to receive a distal tip of a fuel injector. The insert device includes a second mixing body coupled with the first coupling body and extending around the center axis. The second mixing body includes conduits that receive fuel from the fuel injector and air from a combustion chamber, combine the fuel with the air, and direct the fuel-air mixture into the combustion chamber. The first coupling body has a first end surface positioned to face the cylinder head and the first coupling body is tapered such that an outer diameter of the first coupling body is larger toward the first end surface than toward the second mixing body.

Heher, Brett↗
DOE OSTI2022

Nickel-rich, volatile depleted iron meteorites: Relationships and formation processes

Ungrouped iron meteorites Tishomingo, Willow Grove, and Chinga, and group IVB iron meteorites, are Ni-rich. Similarities include enrichments of 10–100 × CI for some refractory siderophile elements, and equivalent depletions in more volatile siderophile elements. Superimposed on the overall enrichment/depletion trend, certain siderophile elements (P, W, Fe, Mo) are depleted relative to elements of similar volatility. All three ungrouped irons derive from parent bodies formed in the early Solar System. Willow Grove and Chinga are characterized by cosmic ray exposure corrected 182 W/ 184 W consistent with metal-silicate segregation on their parent bodies within 1–3 Myr of Solar System formation, within the age range determined for segregation of magmatic iron meteorite parent bodies, including group IVB irons. Tishomingo is characterized by a younger model age 4–5 Myr subsequent to Solar System formation, reflecting either late stage melting resulting from 26 Al decay, or an impact resetting. The discovery of stishovite in Tishomingo, indicating exposure to a minimum shock pressure of 8–9 GPa, is consistent with the latter. Stishovite in Tishomingo and chromite included in troilite-daubréelite in IVB irons allows oxygen isotopic composition comparison between these meteorites. Different mass independent oxygen isotopic compositions of IVB irons and Tishomingo indicate genetically distinct parent bodies. By contrast, mass independent Mo isotopic compositions overlap within analytical uncertainties, indicating a similar, carbonaceous chondrite (CC) type genetic heritage. Molybdenum and 183 W isotopic data for Chinga and Willow Grove indicate derivation from CC type parent bodies. Willow Grove shares Mo and 183 W isotopic compositions with the Ni-rich South Byron Trio (SBT) grouplet and the Milton pallasite. These Ni-rich meteorites likely formed in the same general nebular environment as other CC planetesimals, likely the outer Solar System. Highly siderophile element (HSE) abundances of Willow Grove and Tishomingo are similar to some IVB meteorites, consistent with formation by moderate degrees of fractional crystallization from initial metallic melts with low S and P, and modestly fractionated HSE. The comparable HSE abundances of Tishomingo and Willow Grove to some IVB irons, yet substantially higher Ni concentrations, indicate formation on parent bodies with lower bulk HSE abundances or HSE concentration in proportionally smaller volumes of metal. HSE abundances in Chinga are considerably lower than in IVB irons, highly fractionated, and processes responsible for these remain elusive. For IVB irons and these ungrouped irons, high temperature condensation likely dominated the enrichment and depletion of the refractory and volatile siderophile elements, respectively. Parent body degassing may have also played a role. Relative depletion of volatile siderophile elements is not, however, a universal feature of high-Ni meteorites. The SBT and Milton pallasite are Ni-rich, but less depleted in the more volatile siderophile elements. Nickel enrichment was likely driven by oxidation of Fe metal during parent body accretion or core segregation. Oxidation of the Tishomingo and Willow Grove parent bodies may have occurred at ~ IW + 1, indicated by relative Mo and W depletions due to metal/water reaction during differentiation. Late-stage reduction, indicated by the presence of Cr-bearing sulfides in Tishomingo and IVB irons, may have resulted from exhaustion of the oxidant.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnGaNi2 by Materials Project

Ni2MnGa is alpha iridium vanadium-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and one Ga atom. There are a spread of Mn–Ni bond distances ranging from 2.49–2.53 Å. The Mn–Ga bond length is 2.82 Å. In the second Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three Ga atoms. There are a spread of Mn–Ni bond distances ranging from 2.49–2.54 Å. There are one shorter (2.73 Å) and two longer (2.74 Å) Mn–Ga bond lengths. In the third Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three Ga atoms. There are a spread of Mn–Ni bond distances ranging from 2.49–2.54 Å. There are one shorter (2.72 Å) and two longer (2.74 Å) Mn–Ga bond lengths. In the fourth Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and two equivalent Ga atoms. There are a spread of Mn–Ni bond distances ranging from 2.50–2.52 Å. Both Mn–Ga bond lengths are 2.74 Å. In the fifth Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three Ga atoms. There are a spread of Mn–Ni bond distances ranging from 2.48–2.53 Å. There are a spread of Mn–Ga bond distances ranging from 2.71–2.75 Å. In the sixth Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three Ga atoms. There are a spread of Mn–Ni bond distances ranging from 2.49–2.54 Å. There are a spread of Mn–Ga bond distances ranging from 2.71–2.74 Å. In the seventh Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and one Ga atom. There are a spread of Mn–Ni bond distances ranging from 2.49–2.53 Å. The Mn–Ga bond length is 2.82 Å. There are fourteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.53 Å. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.53 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.55 Å. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.53 Å. In the fifth Ni site, Ni is bonded in a 8-coordinate geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.55 Å. In the sixth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.54 Å. In the seventh Ni site, Ni is bonded in a 8-coordinate geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.50–2.55 Å. In the eighth Ni site, Ni is bonded in a 8-coordinate geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.53 Å. In the ninth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.50–2.53 Å. In the tenth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.50–2.53 Å. In the eleventh Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.54 Å. In the twelfth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are one shorter (2.51 Å) and three longer (2.52 Å) Ni–Ga bond lengths. In the thirteenth Ni site, Ni is bonded in a 8-coordinate geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.50–2.55 Å. In the fourteenth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three Mn and eight Ni atoms. In the third Ga site, Ga is bonded to four Mn and eight Ni atoms to form a mixture of distorted edge and corner-sharing GaMn4Ni8 cuboctahedra. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three Mn and eight Ni atoms. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three Mn and eight Ni atoms. In the sixth Ga site, Ga is bonded in a 8-coordinate geometry to eight Ni atoms. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three Mn and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdZr9O20 by Materials Project

NdZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.53 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.53 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.52 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.62 Å. In the fourth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.49 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.51 Å. In the sixth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.52 Å. In the seventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.53 Å. In the eighth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.58 Å. In the ninth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.50 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the fourth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the seventh O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with four ONdZr3 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra. In the twelfth O site, O is bonded to one Nd and three Zr atoms to form ONdZr3 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with six ONdZr3 tetrahedra. In the thirteenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of corner and edge-sharing ONdZr3 tetrahedra. In the fourteenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra. In the fifteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixteenth O site, O is bonded to one Nd and three Zr atoms to form ONdZr3 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five ONdZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five ONdZr3 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of corner and edge-sharing ONdZr3 tetrahedra. In the twentieth O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZr9O20 by Materials Project

LaZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.55 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.54 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.51 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.61 Å. In the fourth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.48 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.51 Å. In the sixth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.52 Å. In the seventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.53 Å. In the eighth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.60 Å. In the ninth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.47 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the fourth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the seventh O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with four OLaZr3 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the twelfth O site, O is bonded to one La and three Zr atoms to form distorted OLaZr3 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with six OLaZr3 tetrahedra. In the thirteenth O site, O is bonded to one La and three Zr atoms to form a mixture of corner and edge-sharing OLaZr3 tetrahedra. In the fourteenth O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the fifteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixteenth O site, O is bonded to one La and three Zr atoms to form OLaZr3 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five OLaZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five OLaZr3 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one La and three Zr atoms to form a mixture of corner and edge-sharing OLaZr3 tetrahedra. In the twentieth O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra.

36 MATERIALS SCIENCE↗