DOI: 10.17188/1263263
title: Materials Data on Y6Zr22O53 by Materials Project

description: 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.