Title: Materials Data on Y6Zr22O53 by Materials Project

Abstract

Y6Zr22O53 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six 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 2.26–2.50 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 2.24–2.33 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 2.24–2.32 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 2.24–2.33 Å. In the fifth 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 2.24–2.33 Å. In the sixth 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 2.26–2.50 Å. There are twenty-two inequivalent Zr sites. In themore » 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 2.02–2.47 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 2.03–2.50 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 2.05–2.54 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 2.06–2.56 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 2.07–2.58 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.37 Å. In the seventh Zr site, Zr is bonded to five O atoms to form corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.14–2.25 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 2.07–2.57 Å. In the ninth Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.48 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 2.17–2.71 Å. In the eleventh Zr site, Zr is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.22 Å) and three longer (2.34 Å) Zr–O bond lengths. In the twelfth Zr site, Zr is bonded to five O atoms to form corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.16–2.23 Å. In the thirteenth Zr site, Zr is bonded to five O atoms to form corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.13–2.23 Å. In the fourteenth Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 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 2.09–2.63 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 2.09–2.56 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 2.08–2.56 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 2.08–2.56 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 2.06–2.51 Å. In the twentieth 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 twenty-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 2.03–2.45 Å. In the twenty-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 2.04–2.48 Å. There are fifty-three inequivalent O sites. In the first O site, O is bonded to four Y atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O site, O is bonded to four Y atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the third O site, O is bonded to four Y atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fourth O site, O is bonded to four Y atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fifth O site, O is bonded to four Y atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the sixth O site, O is bonded to four Y atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the seventh O site, O is bonded to three equivalent Y and one Zr atom to form OY3Zr tetrahedra that share corners with sixteen OY4 tetrahedra and edges with six OYZr3 tetrahedra. In the eighth O site, O is bonded to four Y atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the ninth O site, O is bonded to one Y and three equivalent Zr atoms to form distorted OYZr3 tetrahedra that share corners with sixteen OY4 tetrahedra and edges with six OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OY3Zr 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 OZr4 tetrahedra that share corners with sixteen OY3Zr tetrahedra and edges with six OZr4 tetrahedra. In the fourteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 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 four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of 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 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 edge and corner-sharing OZr4 tetrahedra. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to three equivalent Zr atoms. In the twenty-fifth O site, O is bonded to four Zr atoms to form a mixture of 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 four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twenty-eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the thirtieth O site, O is bonded to four Zr atoms to form a mixture of 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 in a trigonal planar geometry to three equivalent Zr atoms. In the thirty-third O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 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 edge and corner-sharing OZr4 tetrahedra. In the thirty-seventh O site, O is bonded to four Zr atoms to form a mixture of 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 four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-first O site, O is bonded to four Zr atoms to form a mixture of 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 four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the forty-fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the forty-fifth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the forty-sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the forty-seventh O site, O is bonded to one Y and three equivalent Zr atoms to form a mixture of distorted edge and corner-sharing OYZr3 tetrahedra. In the forty-eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the forty-ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fiftieth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with sixteen OY4 tetrahedra and edges with six OY3Zr tetrahedra. In the fifty-first O site, O is bonded to three equivalent Y and one Zr atom to form OY3Zr tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the fifty-second O site, O is bonded to four Y atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fifty-third O site, O is bonded to four Y atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.« less

Authors:

The Materials Project

Publication Date:

Sat Jul 14 00:00:00 EDT 2018

Other Number(s):

mp-1100946

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Y6Zr22O53; O-Y-Zr

OSTI Identifier:

1689716

DOI:

https://doi.org/10.17188/1689716