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DOE OSTI2020

Materials Data on Y6Zr22O53 by Materials Project

Y6Zr22O53 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.20–2.60 Å. In the second Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.60 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.13–2.45 Å. In the fourth Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.60 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.12–2.44 Å. In the sixth Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.07–2.40 Å. There are twenty-two 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 2.12–2.43 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 2.08–2.47 Å. In the third 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 2.08–2.45 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 2.08–2.48 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 2.08–2.47 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 2.08–2.47 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 2.08–2.48 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 2.09–2.45 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 2.13–2.40 Å. In the tenth 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 2.11–2.48 Å. In the eleventh 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 2.10–2.50 Å. In the twelfth 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 2.10–2.51 Å. In the thirteenth 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 2.10–2.51 Å. In the fourteenth 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 2.10–2.51 Å. In the fifteenth 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 2.12–2.48 Å. In the sixteenth 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 2.16–2.40 Å. In the seventeenth 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 2.10–2.51 Å. In the eighteenth Zr site, Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.01–2.37 Å. In the nineteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.32 Å. In the twentieth Zr site, Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.00–2.36 Å. In the twenty-first Zr site, Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.01–2.37 Å. In the twenty-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 2.19–2.33 Å. There are fifty-three inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twelfth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Y and two equivalent Zr atoms. In the fifteenth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Y and two equivalent Zr atoms. In the seventeenth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Y and two equivalent Zr atoms. In the nineteenth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twenty-first O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-second O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-third O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-fourth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-fifth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twenty-seventh O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the twenty-eighth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the twenty-ninth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirtieth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the thirty-first O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the thirty-second O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the thirty-third O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the thirty-fourth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-fifth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-sixth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-seventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fortieth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-first O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the forty-third O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-fourth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-fifth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-sixth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-seventh O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-ninth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fiftieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifty-first O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form OY2Zr2 tetrahedra that share corners with fourteen OY2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the fifty-second O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the fifty-third O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Zr9O22 by Materials Project

Y2Zr9O22 is Fluorite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.29–2.44 Å. In the third Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.30–2.39 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.30–2.43 Å. There are eighteen 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 2.13–2.36 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 2.13–2.35 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 2.17–2.39 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 2.15–2.31 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 2.18–2.37 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 2.18–2.33 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 2.18–2.32 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 2.18–2.45 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 2.15–2.35 Å. In the tenth 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 2.12–2.38 Å. In the eleventh 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 2.15–2.33 Å. In the twelfth 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 2.14–2.31 Å. In the thirteenth 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 2.17–2.27 Å. In the fourteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. In the fifteenth 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 2.13–2.36 Å. In the sixteenth 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 2.16–2.44 Å. In the seventeenth 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 2.17–2.34 Å. In the eighteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.33 Å. There are forty-four 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 two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OY2Zr2 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 four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the sixth O site, O is bonded to two equivalent Y and two Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 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 OZr4 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OYZr3 tetrahedra. In the eleventh O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twelfth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the fifteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the sixteenth 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 OY2Zr2 tetrahedra. In the seventeenth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OY2Zr2 tetrahedra. In the eighteenth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OY2Zr2 tetrahedra. In the nineteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OZr4 tetrahedra. In the twentieth 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 twenty-first O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OZr4 tetrahedra. In the twenty-second 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 twenty-third O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the twenty-fourth O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the twenty-fifth O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the twenty-sixth O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the twenty-seventh O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the twenty-eighth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OY2Zr2 tetrahedra. In the twenty-ninth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OYZr3 tetrahedra. In the thirtieth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OYZr3 tetrahedra. In the thirty-first 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 OY2Zr2 tetrahedra. In the thirty-second O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the thirty-third O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-fifth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-sixth O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the thirty-seventh O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OZr4 tetrahedra. In the thirty-eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-ninth O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the fortieth O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OYZr3 tetrahedra. In the forty-first O site, O is bonded to two equivalent Y and two Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-second O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the forty-third O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OYZr3 tetrahedra. In the forty-fourth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Mo3O16 by Materials Project

Pr5Mo3O16 crystallizes in the cubic Pn-3n space group. The structure is three-dimensional. there are nineteen inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the third Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the fourth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the fifth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the sixth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the seventh Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the eighth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the ninth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the tenth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the eleventh Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the twelfth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the thirteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the fourteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the fifteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the sixteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the seventeenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the eighteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the nineteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. There are eleven inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the fourth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the fifth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the sixth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the seventh Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the eighth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the ninth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the tenth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the eleventh Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Mo+5.67+ atom. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr19O40 by Materials Project

Zr19O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen 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 2.10–2.42 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 2.07–2.50 Å. In the third 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 2.09–2.43 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 2.08–2.47 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 2.07–2.47 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 2.10–2.43 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 2.09–2.43 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 2.09–2.47 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 2.07–2.50 Å. In the tenth 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 2.07–2.54 Å. In the eleventh 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 2.08–2.48 Å. In the twelfth 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 2.09–2.43 Å. In the thirteenth 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 2.06–2.57 Å. In the fourteenth 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 2.07–2.46 Å. In the fifteenth 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 2.08–2.47 Å. In the sixteenth 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 2.07–2.49 Å. In the seventeenth 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 2.07–2.45 Å. In the eighteenth 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 nineteenth 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. There are forty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted 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 distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twelfth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirteenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fourteenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifteenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-first O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-second O site, O is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the twenty-third O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twenty-fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the twenty-seventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-ninth O site, O is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the thirtieth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-first O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-second O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-third O site, O is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the thirty-fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the thirty-sixth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the thirty-eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-ninth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fortieth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrO2 by Materials Project

ZrO2 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one ZrO2 sheet oriented in the (0, 0, 1) direction. there are twenty-four 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 2.06–2.51 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 2.08–2.48 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 2.09–2.45 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.40 Å. In the fifth Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.38 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 2.08–2.44 Å. In the seventh Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.11 Å) and four longer (2.37 Å) Zr–O bond lengths. 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 2.06–2.48 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 2.06–2.47 Å. In the tenth 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 2.06–2.48 Å. In the eleventh 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 2.04–2.50 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.97–2.40 Å. In the thirteenth 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 2.06–2.48 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.03–2.51 Å. In the fifteenth 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 2.08–2.41 Å. In the sixteenth 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 2.07–2.44 Å. In the seventeenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.38 Å. In the eighteenth 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 2.09–2.37 Å. In the nineteenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.38 Å. In the twentieth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.44 Å. In the twenty-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 2.07–2.50 Å. In the twenty-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 2.08–2.49 Å. In the twenty-third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.55 Å. In the twenty-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 2.07–2.51 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. 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 four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 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 to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 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 in a 2-coordinate geometry to four Zr4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Zr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Zr4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Zr4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one O2- atom. The O–O bond length is 1.34 Å. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Zr4+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the thirty-third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fortieth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-eighth 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 CeHfO4 by Materials Project

CeHfO4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.38 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.36 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.37 Å. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.38 Å. In the fifth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.39 Å. In the sixth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.37 Å. In the seventh Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.37 Å. In the eighth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.38 Å. There are eight inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.33 Å. In the second Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.33 Å. In the third Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.13–2.50 Å. In the fourth Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.33 Å. In the fifth Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.33 Å. In the sixth Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.14–2.49 Å. In the seventh Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.34 Å. In the eighth Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.20–2.34 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the second O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the third O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the seventh O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the ninth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the tenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the twelfth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the nineteenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the twentieth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the twenty-third O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the thirty-first O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the thirty-second O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn7Al4V5 by Materials Project

V5Mn7Al4 is Heusler-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to three equivalent V and five Mn atoms. All V–V bond lengths are 2.54 Å. There are a spread of V–Mn bond distances ranging from 2.53–2.56 Å. In the second V site, V is bonded in a distorted body-centered cubic geometry to one V and seven Mn atoms. The V–V bond length is 2.53 Å. All V–Mn bond lengths are 2.53 Å. In the third V site, V is bonded in a body-centered cubic geometry to eight Mn atoms. There are one shorter (2.52 Å) and seven longer (2.53 Å) V–Mn bond lengths. In the fourth V site, V is bonded in a body-centered cubic geometry to eight Mn atoms. There are one shorter (2.51 Å) and seven longer (2.53 Å) V–Mn bond lengths. In the fifth V site, V is bonded in a distorted body-centered cubic geometry to four V, six Mn, and four Al atoms. There are three shorter (2.93 Å) and three longer (2.94 Å) V–Mn bond lengths. There are three shorter (2.53 Å) and one longer (2.56 Å) V–Al bond lengths. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven V and four Al atoms. There are three shorter (2.53 Å) and one longer (2.57 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. In the third Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. In the fourth Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. In the fifth Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. In the sixth Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. In the seventh Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Mn atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Mn atoms. In the third Al site, Al is bonded in a distorted body-centered cubic geometry to one V and seven Mn atoms. In the fourth Al site, Al is bonded in a distorted body-centered cubic geometry to three equivalent V and five Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr27O49 by Materials Project

Zr27O49 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-five inequivalent Zr+3.63+ sites. In the first Zr+3.63+ site, Zr+3.63+ is bonded to five O2- atoms to form distorted corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.15–2.23 Å. In the second Zr+3.63+ site, Zr+3.63+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.32 Å. In the third Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.43 Å. In the fourth Zr+3.63+ site, Zr+3.63+ is bonded to five O2- atoms to form distorted corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.13–2.21 Å. In the fifth Zr+3.63+ site, Zr+3.63+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.49 Å. In the sixth Zr+3.63+ site, Zr+3.63+ is bonded to five O2- atoms to form distorted corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.13–2.28 Å. In the seventh Zr+3.63+ site, Zr+3.63+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.32 Å. In the eighth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.41 Å. In the ninth Zr+3.63+ site, Zr+3.63+ is bonded to five O2- atoms to form distorted corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.14–2.22 Å. In the tenth Zr+3.63+ site, Zr+3.63+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.30 Å. In the eleventh Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.40 Å. In the twelfth Zr+3.63+ site, Zr+3.63+ is bonded to five O2- atoms to form distorted corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.12–2.24 Å. In the thirteenth Zr+3.63+ site, Zr+3.63+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.29 Å. In the fourteenth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.28 Å. In the fifteenth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.25 Å. In the sixteenth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.25 Å. In the seventeenth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.25 Å. In the eighteenth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.24 Å. In the nineteenth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.24 Å. In the twentieth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.24 Å. In the twenty-first Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.24 Å. In the twenty-second Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.25 Å. In the twenty-third Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.26 Å. In the twenty-fourth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.25 Å. In the twenty-fifth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.40 Å. There are forty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirtieth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirty-first O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirty-second O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirty-third O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. The O–Zr bond length is 2.23 Å. In the thirty-sixth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. There are one shorter (2.22 Å) and three longer (2.23 Å) O–Zr bond lengths. In the thirty-eighth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. All O–Zr bond lengths are 2.22 Å. In the thirty-ninth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. All O–Zr bond lengths are 2.23 Å. In the fortieth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. There are three shorter (2.22 Å) and one longer (2.24 Å) O–Zr bond lengths. In the forty-first O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the forty-second O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the forty-third O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. The O–Zr bond length is 2.25 Å. In the forty-fourth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the forty-fifth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the forty-sixth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the forty-seventh O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the forty-eighth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the forty-ninth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Cr(Co2Ge)5 by Materials Project

CrMn4(Co2Ge)5 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight Co and six equivalent Ge atoms. There are two shorter (2.47 Å) and six longer (2.48 Å) Cr–Co bond lengths. All Cr–Ge bond lengths are 2.86 Å. 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 Ge atoms. There are a spread of Mn–Co bond distances ranging from 2.46–2.49 Å. There are three shorter (2.86 Å) and three longer (2.88 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co and six Ge atoms. There are two shorter (2.47 Å) and six longer (2.49 Å) Mn–Co bond lengths. All Mn–Ge bond lengths are 2.86 Å. There are nine inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Ge atoms. All Co–Cr bond lengths are 2.48 Å. The Co–Mn bond length is 2.49 Å. There are one shorter (2.44 Å) and three longer (2.49 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to one Cr, three equivalent Mn, and four Ge atoms. There are one shorter (2.46 Å) and three longer (2.49 Å) Co–Ge bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Ge atoms. There are one shorter (2.46 Å) and three longer (2.49 Å) Co–Ge bond lengths. In the fourth Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Ge atoms. There are one shorter (2.46 Å) and three longer (2.49 Å) Co–Ge bond lengths. In the fifth Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Ge atoms. There are one shorter (2.44 Å) and three longer (2.49 Å) Co–Ge bond lengths. In the sixth Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Ge atoms. There are one shorter (2.48 Å) and three longer (2.49 Å) Co–Ge bond lengths. In the seventh Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Ge atoms. The Co–Mn bond length is 2.49 Å. There are one shorter (2.44 Å) and three longer (2.49 Å) Co–Ge bond lengths. In the eighth Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Ge atoms. There are one shorter (2.46 Å) and three longer (2.49 Å) Co–Ge bond lengths. In the ninth Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Ge atoms. There are one shorter (2.47 Å) and three longer (2.49 Å) Co–Mn bond lengths. There are one shorter (2.46 Å) and three longer (2.49 Å) Co–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to three equivalent Cr, three equivalent Mn, and eight Co atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms. In the third Ge site, Ge is bonded in a distorted body-centered cubic geometry to six Mn and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7TaN4 by Materials Project

Li7TaN4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one TaN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.26 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent TaN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are one shorter (2.15 Å) and three longer (2.19 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one TaN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.25 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. There is one shorter (1.96 Å) and three longer (1.98 Å) Ta–N bond length. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. The N–Ta bond length is 1.98 Å. In the second N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.15–2.26 Å. The N–Ta bond length is 1.98 Å. In the third N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. The N–Li bond length is 2.19 Å. The N–Ta bond length is 1.98 Å. In the fourth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. The N–Ta bond length is 1.98 Å. In the fifth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.15–2.26 Å. The N–Ta bond length is 1.98 Å. In the sixth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.21 Å. The N–Ta bond length is 1.98 Å. In the seventh N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. In the eighth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.21 Å. In the ninth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. In the tenth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are a spread of N–Li bond distances ranging from 2.10–2.26 Å. The N–Ta bond length is 1.98 Å. In the eleventh N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. The N–Li bond length is 2.15 Å. In the twelfth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ta5+ atom. There are three shorter (2.11 Å) and three longer (2.25 Å) N–Li bond lengths. The N–Ta bond length is 1.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3Sb5O12 by Materials Project

Eu3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are twelve inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.69 Å) Eu–O bond lengths. In the second Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.69 Å) Eu–O bond lengths. In the third Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.69 Å) Eu–O bond lengths. In the fourth Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.69 Å) Eu–O bond lengths. In the fifth Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.69 Å) Eu–O bond lengths. In the sixth Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.69 Å) Eu–O bond lengths. In the seventh Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.69 Å) Eu–O bond lengths. In the eighth Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.69 Å) Eu–O bond lengths. In the ninth Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.69 Å) Eu–O bond lengths. In the tenth Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.69 Å) Eu–O bond lengths. In the eleventh Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.69 Å) Eu–O bond lengths. In the twelfth Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.69 Å) Eu–O bond lengths. There are eighteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.22 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.22 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.22 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.22 Å) Sb–O bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.22 Å) Sb–O bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.22 Å) Sb–O bond lengths. In the seventh Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.02 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.02 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.02 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.02 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.22 Å) Sb–O bond lengths. In the twelfth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.22 Å) Sb–O bond lengths. In the thirteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.22 Å) Sb–O bond lengths. In the fourteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.22 Å) Sb–O bond lengths. In the fifteenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.02 Å. In the sixteenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.02 Å. In the seventeenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.02 Å. In the eighteenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaFe4Co8Si3 by Materials Project

Fe4Co8GaSi3 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 2.40–2.45 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 2.43–2.51 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe, three equivalent Ga, and one Si atom. There are three shorter (2.43 Å) and one longer (2.51 Å) Co–Fe bond lengths. All Co–Ga bond lengths are 2.47 Å. The Co–Si bond length is 2.39 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe and four Si atoms. There are one shorter (2.44 Å) and three longer (2.45 Å) Co–Si bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to four Fe and four Si atoms. There are one shorter (2.44 Å) and three longer (2.45 Å) Co–Si bond lengths. In the fourth Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe, three equivalent Ga, and one Si atom. All Co–Ga bond lengths are 2.47 Å. The Co–Si bond length is 2.39 Å. In the fifth Co site, Co is bonded in a body-centered cubic geometry to four Fe, one Ga, and three equivalent Si atoms. The Co–Ga bond length is 2.51 Å. All Co–Si bond lengths are 2.43 Å. In the sixth Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe, three equivalent Ga, and one Si atom. All Co–Ga bond lengths are 2.47 Å. The Co–Si bond length is 2.39 Å. In the seventh Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe and four Si atoms. There are one shorter (2.43 Å) and three longer (2.44 Å) Co–Fe bond lengths. There are one shorter (2.44 Å) and three longer (2.45 Å) Co–Si bond lengths. In the eighth Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe and four Si atoms. There are one shorter (2.43 Å) and three longer (2.44 Å) Co–Fe bond lengths. There are one shorter (2.44 Å) and three longer (2.45 Å) Co–Si bond lengths. Ga is bonded in a distorted body-centered cubic geometry to eight Co atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to eight Co atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5In4SbPd10 by Materials Project

Mn5Pd10In4Sb is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd and three equivalent Sb atoms. There are a spread of Mn–Pd bond distances ranging from 2.76–2.80 Å. All Mn–Sb bond lengths are 3.22 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. All Mn–Pd bond lengths are 2.78 Å. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. All Mn–Pd bond lengths are 2.78 Å. There are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four In atoms. There are one shorter (2.77 Å) and three longer (2.78 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, one In, and three equivalent Sb atoms. The Pd–In bond length is 2.79 Å. All Pd–Sb bond lengths are 2.78 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four In atoms. All Pd–In bond lengths are 2.78 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent In atoms. All Pd–Mn bond lengths are 2.78 Å. All Pd–In bond lengths are 2.78 Å. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent In atoms. All Pd–Mn bond lengths are 2.78 Å. All Pd–In bond lengths are 2.78 Å. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn, three equivalent In, and one Sb atom. All Pd–In bond lengths are 2.79 Å. The Pd–Sb bond length is 2.77 Å. In the seventh Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent In atoms. All Pd–In bond lengths are 2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to eight Pd atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Pd atoms. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8In4CoNi3 by Materials Project

Ti8CoNi3In4 is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are eight inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to four Ni and four In atoms. There are one shorter (2.78 Å) and three longer (2.79 Å) Ti–Ni bond lengths. There are one shorter (2.78 Å) and three longer (2.79 Å) Ti–In bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to four Ni and four equivalent In atoms. There are one shorter (2.77 Å) and three longer (2.80 Å) Ti–Ni bond lengths. There are one shorter (2.79 Å) and three longer (2.80 Å) Ti–In bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four In atoms. The Ti–Co bond length is 2.75 Å. All Ti–Ni bond lengths are 2.80 Å. All Ti–In bond lengths are 2.79 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.79 Å. The Ti–Ni bond length is 2.78 Å. There are one shorter (2.76 Å) and three longer (2.79 Å) Ti–In bond lengths. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.79 Å. The Ti–Ni bond length is 2.78 Å. There are one shorter (2.76 Å) and three longer (2.79 Å) Ti–In bond lengths. In the sixth Ti site, Ti is bonded in a body-centered cubic geometry to four Ni and four equivalent In atoms. There are one shorter (2.77 Å) and three longer (2.80 Å) Ti–Ni bond lengths. There are one shorter (2.79 Å) and three longer (2.80 Å) Ti–In bond lengths. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to four Ni and four equivalent In atoms. There are one shorter (2.77 Å) and three longer (2.80 Å) Ti–Ni bond lengths. There are one shorter (2.79 Å) and three longer (2.80 Å) Ti–In bond lengths. In the eighth Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.79 Å. The Ti–Ni bond length is 2.78 Å. There are one shorter (2.76 Å) and three longer (2.79 Å) Ti–In bond lengths. Co is bonded in a body-centered cubic geometry to eight Ti atoms. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight Ti atoms. There are two inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to eight Ti atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Y(InAu2)4 by Materials Project

Ce3Y(Au2In)4 is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight Au atoms. There are a spread of Ce–Au bond distances ranging from 3.06–3.11 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight Au atoms. There are two shorter (3.07 Å) and six longer (3.08 Å) Ce–Au bond lengths. Y is bonded in a body-centered cubic geometry to eight Au atoms. There are two shorter (3.03 Å) and six longer (3.06 Å) Y–Au bond lengths. There are eight inequivalent Au sites. In the first Au site, Au is bonded in a body-centered cubic geometry to four Ce and four equivalent In atoms. There are one shorter (3.06 Å) and three longer (3.08 Å) Au–Ce bond lengths. There are one shorter (2.95 Å) and three longer (3.13 Å) Au–In bond lengths. In the second Au site, Au is bonded in a body-centered cubic geometry to one Ce, three equivalent Y, and four equivalent In atoms. The Au–Ce bond length is 3.11 Å. All Au–Y bond lengths are 3.06 Å. There are one shorter (2.86 Å) and three longer (3.15 Å) Au–In bond lengths. In the third Au site, Au is bonded in a body-centered cubic geometry to four Ce and four equivalent In atoms. There are one shorter (3.06 Å) and three longer (3.08 Å) Au–Ce bond lengths. There are one shorter (2.95 Å) and three longer (3.13 Å) Au–In bond lengths. In the fourth Au site, Au is bonded in a body-centered cubic geometry to four Ce and four equivalent In atoms. There are one shorter (2.95 Å) and three longer (3.13 Å) Au–In bond lengths. In the fifth Au site, Au is bonded in a body-centered cubic geometry to four Ce and four In atoms. All Au–Ce bond lengths are 3.08 Å. There are one shorter (2.90 Å) and three longer (3.12 Å) Au–In bond lengths. In the sixth Au site, Au is bonded in a body-centered cubic geometry to one Ce, three equivalent Y, and four equivalent In atoms. There are one shorter (2.86 Å) and three longer (3.15 Å) Au–In bond lengths. In the seventh Au site, Au is bonded in a body-centered cubic geometry to three equivalent Ce, one Y, and four In atoms. There are one shorter (2.92 Å) and three longer (3.11 Å) Au–In bond lengths. In the eighth Au site, Au is bonded in a body-centered cubic geometry to four Ce and four In atoms. There are one shorter (2.90 Å) and three longer (3.12 Å) Au–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a distorted body-centered cubic geometry to eight Au atoms. In the second In site, In is bonded in a distorted body-centered cubic geometry to eight Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8InCo3NiSn3 by Materials Project

Ti8Co3NiInSn3 is Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are eight inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four Sn atoms. There are one shorter (2.68 Å) and three longer (2.75 Å) Ti–Co bond lengths. There are one shorter (2.75 Å) and three longer (2.77 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to three equivalent Co, one Ni, and four Sn atoms. All Ti–Co bond lengths are 2.82 Å. The Ti–Ni bond length is 3.17 Å. There are three shorter (2.76 Å) and one longer (2.80 Å) Ti–Sn bond lengths. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to one Co, three equivalent Ni, three equivalent In, and one Sn atom. The Ti–Co bond length is 2.65 Å. All Ti–Ni bond lengths are 2.66 Å. All Ti–In bond lengths are 2.76 Å. The Ti–Sn bond length is 2.76 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to four Co, one In, and three equivalent Sn atoms. There are three shorter (2.82 Å) and one longer (2.86 Å) Ti–Co bond lengths. The Ti–In bond length is 2.81 Å. All Ti–Sn bond lengths are 2.79 Å. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four Sn atoms. There are one shorter (2.69 Å) and three longer (2.75 Å) Ti–Co bond lengths. There are three shorter (2.77 Å) and one longer (2.78 Å) Ti–Sn bond lengths. In the sixth Ti site, Ti is bonded in a distorted body-centered cubic geometry to one Co, three equivalent Ni, one In, and three equivalent Sn atoms. The Ti–Co bond length is 2.77 Å. All Ti–Ni bond lengths are 2.99 Å. The Ti–In bond length is 2.81 Å. All Ti–Sn bond lengths are 2.75 Å. In the seventh Ti site, Ti is bonded in a distorted body-centered cubic geometry to three equivalent Co, one Ni, three equivalent In, and one Sn atom. All Ti–Co bond lengths are 2.72 Å. The Ti–Ni bond length is 2.37 Å. All Ti–In bond lengths are 2.80 Å. The Ti–Sn bond length is 2.76 Å. In the eighth Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four Sn atoms. There are three shorter (2.81 Å) and one longer (2.88 Å) Ti–Co bond lengths. There are three shorter (2.76 Å) and one longer (2.80 Å) Ti–Sn bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to eight Ti and three equivalent In atoms. All Co–In bond lengths are 3.16 Å. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to eight Ti atoms. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Ti atoms. Ni is bonded in a 1-coordinate geometry to eight Ti and three equivalent In atoms. All Ni–In bond lengths are 2.95 Å. In is bonded in a 8-coordinate geometry to eight Ti, three equivalent Co, and three equivalent Ni atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms. In the third Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Cr(Co2Sn)5 by Materials Project

CrMn4(Co2Sn)5 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight Co and six equivalent Sn atoms. There are six shorter (2.59 Å) and two longer (2.60 Å) Cr–Co bond lengths. All Cr–Sn bond lengths are 2.99 Å. 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 Sn atoms. There are seven shorter (2.59 Å) and one longer (2.60 Å) Mn–Co bond lengths. 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 Co and six Sn atoms. There are seven shorter (2.59 Å) and one longer (2.60 Å) Mn–Co bond lengths. All Mn–Sn bond lengths are 2.99 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. The Co–Mn bond length is 2.60 Å. All Co–Sn bond lengths are 2.59 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to one Cr, three equivalent Mn, and four Sn atoms. There are three shorter (2.59 Å) and one longer (2.60 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Sn atoms. All Co–Sn bond lengths are 2.59 Å. In the fourth Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. All Co–Sn bond lengths are 2.59 Å. In the fifth Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. All Co–Sn bond lengths are 2.59 Å. In the sixth Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. There are three shorter (2.59 Å) and one longer (2.60 Å) Co–Sn bond lengths. In the seventh Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. All Co–Cr bond lengths are 2.59 Å. The Co–Mn bond length is 2.60 Å. All Co–Sn bond lengths are 2.59 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to three equivalent Cr, three equivalent Mn, and eight Co atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms. In the third Sn site, Sn is bonded in a distorted body-centered cubic geometry to six Mn and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTm3(SnPd2)4 by Materials Project

Tm3Y(Pd2Sn)4 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a body-centered cubic geometry to eight Pd and six Sn atoms. There are a spread of Tm–Pd bond distances ranging from 2.89–2.94 Å. All Tm–Sn bond lengths are 3.38 Å. In the second Tm site, Tm is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.91 Å) and six longer (2.94 Å) Tm–Pd bond lengths. All Tm–Sn bond lengths are 3.38 Å. Y is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. All Y–Pd bond lengths are 2.94 Å. All Y–Sn bond lengths are 3.39 Å. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.94 Å) Pd–Tm bond lengths. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to one Tm, three equivalent Y, and four equivalent Sn atoms. The Pd–Tm bond length is 2.89 Å. All Pd–Y bond lengths are 2.94 Å. There are three shorter (2.93 Å) and one longer (2.94 Å) Pd–Sn bond lengths. In the third Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.94 Å) Pd–Tm bond lengths. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four Sn atoms. All Pd–Tm bond lengths are 2.94 Å. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to one Tm, three equivalent Y, and four equivalent Sn atoms. There are three shorter (2.93 Å) and one longer (2.94 Å) Pd–Sn bond lengths. In the seventh Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Tm, one Y, and four Sn atoms. There are one shorter (2.89 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the eighth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four Sn atoms. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to six Tm and eight Pd atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to three equivalent Tm, three equivalent Y, and eight Pd atoms.

36 MATERIALS SCIENCE↗