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Title: Materials Data on Zr4CdO9 by Materials Project

Abstract

Zr4CdO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.36 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.35 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.37 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.37 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted edge-sharing CdO6 octahedra. There are four shorter (2.31 Å) and two longer (2.33 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.60 Å) Cd–O bond lengths. There aremore » nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Zr4+ and one Cd2+ atom to form distorted OZr3Cd tetrahedra that share corners with ten OZr3Cd tetrahedra and edges with four OZr4 tetrahedra. In the second O2- site, O2- is bonded to three Zr4+ and one Cd2+ atom to form distorted OZr3Cd tetrahedra that share corners with thirteen OZr3Cd tetrahedra and edges with two OZr4 tetrahedra. In the third O2- site, O2- is bonded to one Zr4+ and three Cd2+ atoms to form a mixture of edge and corner-sharing OZrCd3 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with six OZr3Cd tetrahedra and edges with four OZr4 tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-676286
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; Zr4CdO9; Cd-O-Zr
OSTI Identifier:
1282992
DOI:
https://doi.org/10.17188/1282992

Citation Formats

The Materials Project. Materials Data on Zr4CdO9 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1282992.
The Materials Project. Materials Data on Zr4CdO9 by Materials Project. United States. doi:https://doi.org/10.17188/1282992
The Materials Project. 2017. "Materials Data on Zr4CdO9 by Materials Project". United States. doi:https://doi.org/10.17188/1282992. https://www.osti.gov/servlets/purl/1282992. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1282992,
title = {Materials Data on Zr4CdO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr4CdO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.36 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.35 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.37 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.37 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted edge-sharing CdO6 octahedra. There are four shorter (2.31 Å) and two longer (2.33 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.60 Å) Cd–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Zr4+ and one Cd2+ atom to form distorted OZr3Cd tetrahedra that share corners with ten OZr3Cd tetrahedra and edges with four OZr4 tetrahedra. In the second O2- site, O2- is bonded to three Zr4+ and one Cd2+ atom to form distorted OZr3Cd tetrahedra that share corners with thirteen OZr3Cd tetrahedra and edges with two OZr4 tetrahedra. In the third O2- site, O2- is bonded to one Zr4+ and three Cd2+ atoms to form a mixture of edge and corner-sharing OZrCd3 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with six OZr3Cd tetrahedra and edges with four OZr4 tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms.},
doi = {10.17188/1282992},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}