DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on ZnMoO3 by Materials Project

Abstract

ZnMoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Mo–O bond distances ranging from 2.02–2.15 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with eight equivalent MoO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–81°. There are a spread of Zn–O bond distances ranging from 2.03–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mo4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo4+ and one Zn2+ atom.

Authors:
Publication Date:
Other Number(s):
mvc-4002
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; ZnMoO3; Mo-O-Zn
OSTI Identifier:
1320829
DOI:
https://doi.org/10.17188/1320829

Citation Formats

The Materials Project. Materials Data on ZnMoO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320829.
The Materials Project. Materials Data on ZnMoO3 by Materials Project. United States. doi:https://doi.org/10.17188/1320829
The Materials Project. 2020. "Materials Data on ZnMoO3 by Materials Project". United States. doi:https://doi.org/10.17188/1320829. https://www.osti.gov/servlets/purl/1320829. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1320829,
title = {Materials Data on ZnMoO3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnMoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Mo–O bond distances ranging from 2.02–2.15 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with eight equivalent MoO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–81°. There are a spread of Zn–O bond distances ranging from 2.03–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mo4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo4+ and one Zn2+ atom.},
doi = {10.17188/1320829},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}