DOI: 10.17188/1282630
title: Materials Data on Y2Zr9O22 by Materials Project

description: 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.