Materials Data on Zr19O40 by Materials Project

Abstract

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.