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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 OSTI2024

EPCAPE-PT-LANL Measurements: Soot Particle Aerosol Mass Spectrometer

Coastal cities offer a unique environment for studying aerosol-cloud interactions and the effects of urban emissions on cloud properties. As part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), the Partitioning Thrust by Los Alamos National Laboratory (EPCAPE-PT-LANL) was conducted. Our campaign focused on measuring the optical and chemical properties of aerosols and their interactions within marine stratocumulus clouds in La Jolla, California. EPCAPE-PT-LANL enhances the primary goals of EPCAPE through innovative observations of vapor-phase transitions between aerosols and cloud droplets, the impact of black carbon on aerosol-cloud dynamics, and the effects of cloud processing on aerosol optical properties. Instrument: Soot particle-Aerosol Mass Spectrometer. (Aerodyne Inc.) Header: - Organic_GCVIoff[ug/m3]: Concentration of organic compounds measured via the Main Inlet (out-of-cloud) in micrograms per cubic meter. - Nitrate_GCVIoff[ug/m3]: Concentration of nitrate measured via the Main Inlet (out-of-cloud) in micrograms per cubic meter. - Sulfate_GCVIoff[ug/m3]: Concentration of sulfate measured via the Main Inlet (out-of-cloud) in micrograms per cubic meter. - Chloride_GCVIoff[ug/m3]: Concentration of chloride measured via the Main Inlet (out-of-cloud) in micrograms per cubic meter. - Ammonium_GCVIoff[ug/m3]: Concentration of ammonium via the Main Inlet (out-of-cloud) in micrograms per cubic meter. - Organic_GCVIon[ug/m3]: Concentration of organic compounds measured in-cloud via CVI in micrograms per cubic meter. - Nitrate_GCVIon[ug/m3]: Concentration of nitrate measured in-cloud via CVI in micrograms per cubic meter. - Sulfate_GCVIon[ug/m3]: Concentration of sulfate measured in-cloud via CVI in micrograms per cubic meter. - Chloride_GCVIon[ug/m3]: Concentration of chloride measured in-cloud via CVI in micrograms per cubic meter. - Ammonium_GCVIon[ug/m3]: Concentration of ammonium measured in-cloud via CVI in micrograms per cubic meter. - CVI_Flag[bool]: A boolean flag indicating whether the CVI was active (true) or inactive (false) during the measurement.

54 ENVIRONMENTAL SCIENCES↗
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↗
DOE OSTI2020

Materials Data on Mn5Ni8Sn3 by Materials Project

Mn5Ni8Sn3 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.58–2.67 Å. There are three shorter (2.99 Å) and three longer (3.00 Å) Mn–Sn bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and three equivalent Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.44–2.64 Å. All Mn–Sn bond lengths are 3.00 Å. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Ni atoms. There are two shorter (2.48 Å) and six longer (2.56 Å) Mn–Ni bond lengths. In the fourth Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.58–2.67 Å. There are three shorter (2.99 Å) and three longer (3.00 Å) Mn–Sn bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to seven Mn and one Sn atom. There are a spread of Ni–Mn bond distances ranging from 2.44–2.59 Å. The Ni–Sn bond length is 2.63 Å. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four Sn atoms. There are three shorter (2.58 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Sn atoms. All Ni–Sn bond lengths are 2.61 Å. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to seven Mn and one Sn atom. The Ni–Sn bond length is 2.63 Å. In the fifth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Sn atoms. All Ni–Sn bond lengths are 2.59 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six Mn and eight Ni atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Mn and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YEr(SnPd2)2 by Materials Project

ErY(Pd2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.92 Å) and six longer (2.94 Å) Er–Pd bond lengths. All Er–Sn bond lengths are 3.39 Å. Y is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.94 Å) and six longer (2.95 Å) Y–Pd bond lengths. All Y–Sn bond lengths are 3.39 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.94 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.94 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. All Pd–Er bond lengths are 2.94 Å. The Pd–Y bond length is 2.94 Å. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. The Pd–Er bond length is 2.92 Å. All Pd–Y bond lengths are 2.95 Å. All Pd–Sn bond lengths are 2.94 Å. Sn is bonded in a distorted body-centered cubic geometry to three equivalent Er, three equivalent Y, and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22(VSn)7 by Materials Project

Li22(VSn)7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li sites. In the first Li site, Li is bonded to four Li and four Sn atoms to form distorted LiLi4Sn4 tetrahedra that share corners with four LiLiV4Sn3 tetrahedra, edges with nine LiLi4Sn4 tetrahedra, and faces with three equivalent LiLi3Sn4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.91 Å) Li–Li bond lengths. There are three shorter (2.82 Å) and one longer (2.87 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.79 Å) and three longer (2.88 Å) Li–Li bond lengths. The Li–V bond length is 2.99 Å. All Li–Sn bond lengths are 2.82 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.79 Å) and three longer (2.88 Å) Li–Li bond lengths. The Li–V bond length is 2.99 Å. All Li–Sn bond lengths are 2.82 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.84 Å) and three longer (2.89 Å) Li–Li bond lengths. The Li–V bond length is 3.02 Å. All Li–Sn bond lengths are 2.81 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.86 Å. In the sixth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.83 Å. In the seventh Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.82 Å. In the eighth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.83 Å. In the ninth Li site, Li is bonded to one Li and four V atoms to form distorted LiLiV4 tetrahedra that share corners with nine LiLiV4 tetrahedra and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 2.98 Å. There are one shorter (2.84 Å) and three longer (2.88 Å) Li–V bond lengths. In the tenth Li site, Li is bonded to one Li, four V, and three equivalent Sn atoms to form distorted LiLiV4Sn3 tetrahedra that share corners with four LiLi4Sn4 tetrahedra, edges with six equivalent LiLiV4Sn3 tetrahedra, and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 3.01 Å. There are three shorter (2.88 Å) and one longer (2.90 Å) Li–V bond lengths. All Li–Sn bond lengths are 3.23 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to one Li, one V, and three equivalent Sn atoms. The Li–Li bond length is 2.85 Å. The Li–V bond length is 2.97 Å. All Li–Sn bond lengths are 2.91 Å. In the twelfth Li site, Li is bonded to one Li and four V atoms to form distorted LiLiV4 tetrahedra that share corners with nine LiLiV4 tetrahedra and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 2.99 Å. There are three shorter (2.88 Å) and one longer (2.89 Å) Li–V bond lengths. In the thirteenth Li site, Li is bonded in a 6-coordinate geometry to six V atoms. There are three shorter (2.80 Å) and three longer (2.84 Å) Li–V bond lengths. In the fourteenth Li site, Li is bonded in a 6-coordinate geometry to six V and three equivalent Sn atoms. All Li–V bond lengths are 2.81 Å. All Li–Sn bond lengths are 3.30 Å. In the fifteenth Li site, Li is bonded in a 11-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.30 Å. All Li–Sn bond lengths are 3.30 Å. In the sixteenth Li site, Li is bonded in a 4-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.32 Å. All Li–Sn bond lengths are 3.29 Å. In the seventeenth Li site, Li is bonded in a 11-coordinate geometry to eight Li and six Sn atoms. All Li–Li bond lengths are 2.82 Å. There are three shorter (3.19 Å) and three longer (3.35 Å) Li–Sn bond lengths. In the eighteenth Li site, Li is bonded in a 11-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.30 Å. All Li–Sn bond lengths are 3.30 Å. In the nineteenth Li site, Li is bonded to three equivalent Li and four Sn atoms to form distorted LiLi3Sn4 tetrahedra that share corners with four LiLi4Sn4 tetrahedra, edges with six equivalent LiLi3Sn4 tetrahedra, and faces with three equivalent LiLi4Sn4 tetrahedra. There are three shorter (2.81 Å) and one longer (2.89 Å) Li–Sn bond lengths. In the twentieth Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4 tetrahedra, edges with six equivalent LiLi3V3Sn tetrahedra, and faces with three equivalent LiLiV4 tetrahedra. All Li–V bond lengths are 2.86 Å. The Li–Sn bond length is 2.85 Å. In the twenty-first Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4 tetrahedra, edges with six equivalent LiLi3V3Sn tetrahedra, and faces with three equivalent LiLiV4 tetrahedra. All Li–V bond lengths are 2.86 Å. The Li–Sn bond length is 2.85 Å. In the twenty-second Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4Sn3 tetrahedra, edges with nine LiLi4Sn4 tetrahedra, and faces with three equivalent LiLiV4Sn3 tetrahedra. All Li–V bond lengths are 2.87 Å. The Li–Sn bond length is 2.83 Å. There are seven inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.76 Å) and three longer (2.87 Å) V–Sn bond lengths. In the second V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.90 Å) V–Sn bond lengths. In the third V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.78 Å) and three longer (2.87 Å) V–Sn bond lengths. In the fourth V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.89 Å) V–Sn bond lengths. In the fifth V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.86 Å. In the sixth V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.86 Å. In the seventh V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.85 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Li and four V atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to three equivalent Li and five V atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to three equivalent Li and five V atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to nine Li and five V atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to ten Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VGa2FeCo4 by Materials Project

VFeCo4Ga2 is Tungsten-derived 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 Co atoms. There are two shorter (2.47 Å) and six longer (2.48 Å) V–Co bond lengths. Fe is bonded in a body-centered cubic geometry to eight Co atoms. There are six shorter (2.49 Å) and two 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 one V, three equivalent Fe, and four equivalent Ga atoms. There are three shorter (2.48 Å) and one longer (2.49 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent V, one Fe, and four equivalent Ga atoms. The Co–Fe bond length is 2.50 Å. There are one shorter (2.47 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent V, one Fe, and four equivalent Ga atoms. There are one shorter (2.47 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the fourth Co site, Co is bonded in a body-centered cubic geometry to one V, three equivalent Fe, and four equivalent Ga atoms. All Co–Fe bond lengths are 2.49 Å. There are three shorter (2.48 Å) and one longer (2.49 Å) Co–Ga bond lengths. In the fifth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent V, one Fe, and four equivalent Ga atoms. All Co–V bond lengths are 2.48 Å. There are one shorter (2.47 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the sixth Co site, Co is bonded in a body-centered cubic geometry to one V, three equivalent Fe, and four equivalent Ga atoms. The Co–V bond length is 2.47 Å. There are three shorter (2.48 Å) and one longer (2.49 Å) Co–Ga bond lengths. Ga is bonded in a distorted body-centered cubic geometry to eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAs4Pd15 by Materials Project

Pd15InAs4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are nine inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four equivalent As atoms. There are three shorter (2.72 Å) and one longer (2.74 Å) Pd–Pd bond lengths. There are one shorter (2.69 Å) and three longer (2.74 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four Pd, one In, and three equivalent As atoms. There are one shorter (2.71 Å) and three longer (2.79 Å) Pd–Pd bond lengths. The Pd–In bond length is 2.83 Å. All Pd–As bond lengths are 2.72 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four As atoms. There are three shorter (2.71 Å) and one longer (2.76 Å) Pd–Pd bond lengths. There are one shorter (2.68 Å) and three longer (2.74 Å) Pd–As bond lengths. In the fourth Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four equivalent As atoms. There are three shorter (2.72 Å) and one longer (2.74 Å) Pd–Pd bond lengths. There are one shorter (2.69 Å) and three longer (2.74 Å) Pd–As bond lengths. In the fifth Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, three equivalent In, and one As atom. There are three shorter (2.66 Å) and one longer (2.81 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.78 Å. The Pd–As bond length is 2.65 Å. In the sixth Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four As atoms. There are three shorter (2.77 Å) and one longer (2.78 Å) Pd–Pd bond lengths. There are three shorter (2.70 Å) and one longer (2.81 Å) Pd–As bond lengths. In the seventh Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent In atoms. All Pd–In bond lengths are 3.11 Å. In the eighth Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd and six As atoms. There are three shorter (3.14 Å) and three longer (3.16 Å) Pd–As bond lengths. In the ninth Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. There are two inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to eleven Pd atoms. In the second As site, As is bonded in a distorted body-centered cubic geometry to eleven Pd atoms.

36 MATERIALS SCIENCE↗