Title: Materials Data on Zr27O49 by Materials Project

Abstract

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+more » 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.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-684977

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; Zr27O49; O-Zr

OSTI Identifier:

1284057

DOI:

https://doi.org/10.17188/1284057