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

Title: Materials Data on MnO2 by Materials Project

Abstract

MnO2 is beta Vanadium nitride-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the second O2- site, O2-more » is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1105767
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; MnO2; Mn-O
OSTI Identifier:
1753421
DOI:
https://doi.org/10.17188/1753421

Citation Formats

The Materials Project. Materials Data on MnO2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1753421.
The Materials Project. Materials Data on MnO2 by Materials Project. United States. doi:https://doi.org/10.17188/1753421
The Materials Project. 2019. "Materials Data on MnO2 by Materials Project". United States. doi:https://doi.org/10.17188/1753421. https://www.osti.gov/servlets/purl/1753421. Pub date:Sat Nov 16 00:00:00 EST 2019
@article{osti_1753421,
title = {Materials Data on MnO2 by Materials Project},
author = {The Materials Project},
abstractNote = {MnO2 is beta Vanadium nitride-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms.},
doi = {10.17188/1753421},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {11}
}

Works referenced in this record:

Effect of nickel-ion doping in MnO2 nanoneedles as electrocatalyst for the oxygen reduction reaction
journal, March 2016


Electrochemical properties of hollow MnO2 nanostructure: synthesis and application
journal, August 2016