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Title: Materials Data on Zr6O11 by Materials Project

Abstract

Zr6O11 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.42 Å. In the second Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.43 Å. In the third Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.42 Å. In the fourth Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.46 Å. In the fifth Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.42 Å. In the sixth Zr+3.67+ site, Zr+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.10 Å) and four longer (2.39 Å) Zr–O bond lengths. There are eleven inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.67+ atoms. In the second O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-761151
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zr6O11; O-Zr
OSTI Identifier:
1291764
DOI:
10.17188/1291764

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr6O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291764.
Persson, Kristin, & Project, Materials. Materials Data on Zr6O11 by Materials Project. United States. doi:10.17188/1291764.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr6O11 by Materials Project". United States. doi:10.17188/1291764. https://www.osti.gov/servlets/purl/1291764. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1291764,
title = {Materials Data on Zr6O11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zr6O11 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.42 Å. In the second Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.43 Å. In the third Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.42 Å. In the fourth Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.46 Å. In the fifth Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.42 Å. In the sixth Zr+3.67+ site, Zr+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.10 Å) and four longer (2.39 Å) Zr–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.67+ atoms. In the second O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra.},
doi = {10.17188/1291764},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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