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Title: Materials Data on MnO2 by Materials Project

Abstract

MnO2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twelve inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.02 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. In the fourth Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is three shorter (1.91 Å) and one longer (2.02 Å) Mn–O bond length. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.96 Å) Mn–O bond length. In the sixth Mn4+ site,more » Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eleventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the twelfth Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is three shorter (1.95 Å) and one longer (2.03 Å) Mn–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-705430
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:
1285930
DOI:
https://doi.org/10.17188/1285930

Citation Formats

The Materials Project. Materials Data on MnO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285930.
The Materials Project. Materials Data on MnO2 by Materials Project. United States. doi:https://doi.org/10.17188/1285930
The Materials Project. 2020. "Materials Data on MnO2 by Materials Project". United States. doi:https://doi.org/10.17188/1285930. https://www.osti.gov/servlets/purl/1285930. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285930,
title = {Materials Data on MnO2 by Materials Project},
author = {The Materials Project},
abstractNote = {MnO2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twelve inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.02 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. In the fourth Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is three shorter (1.91 Å) and one longer (2.02 Å) Mn–O bond length. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.96 Å) Mn–O bond length. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eleventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the twelfth Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is three shorter (1.95 Å) and one longer (2.03 Å) Mn–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms.},
doi = {10.17188/1285930},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}