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Title: Materials Data on Zr(MoO4)2 by Materials Project

Abstract

ZrMo2O8 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two ZrMo2O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. In the second Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There is one shorter (1.73 Å) and three longer (1.82 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the fourth O2-more » site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-704604
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; Zr(MoO4)2; Mo-O-Zr
OSTI Identifier:
1285748
DOI:
https://doi.org/10.17188/1285748

Citation Formats

The Materials Project. Materials Data on Zr(MoO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285748.
The Materials Project. Materials Data on Zr(MoO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1285748
The Materials Project. 2020. "Materials Data on Zr(MoO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1285748. https://www.osti.gov/servlets/purl/1285748. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1285748,
title = {Materials Data on Zr(MoO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrMo2O8 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two ZrMo2O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. In the second Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There is one shorter (1.73 Å) and three longer (1.82 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom.},
doi = {10.17188/1285748},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}