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

Abstract

ZrMo2O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one ZrMo2O8 sheet oriented in the (0, 0, 1) direction. 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 2.14 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There is one shorter (1.72 Å) and three longer (1.83 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-627151
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; Zr(MoO4)2; Mo-O-Zr
OSTI Identifier:
1278865
DOI:
10.17188/1278865

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr(MoO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278865.
Persson, Kristin, & Project, Materials. Materials Data on Zr(MoO4)2 by Materials Project. United States. doi:10.17188/1278865.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr(MoO4)2 by Materials Project". United States. doi:10.17188/1278865. https://www.osti.gov/servlets/purl/1278865. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1278865,
title = {Materials Data on Zr(MoO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ZrMo2O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one ZrMo2O8 sheet oriented in the (0, 0, 1) direction. 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 2.14 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There is one shorter (1.72 Å) and three longer (1.83 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.},
doi = {10.17188/1278865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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