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Title: Materials Data on Mn20O43 by Materials Project

Abstract

Mn20O43 is beta Vanadium nitride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Mn+4.30+ sites. In the first Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the second Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the fourth Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the fifth Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atomsmore » to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the sixth Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the seventh Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eighth Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the ninth Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the tenth Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.30+ and one O2- atom. The O–O bond length is 2.94 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.30+ and one O2- atom. The O–O bond length is 2.94 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.30+ and one O2- atom. The O–O bond length is 2.97 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.30+ and two equivalent O2- atoms. Both O–O bond lengths are 2.93 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.30+ and one O2- atom. The O–O bond length is 2.97 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.30+ and two equivalent O2- atoms. There are one shorter (2.93 Å) and one longer (2.94 Å) O–O bond lengths. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.30+ and one O2- atom. The O–O bond length is 2.97 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.30+ and one O2- atom. The O–O bond length is 2.94 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.30+ and one O2- atom. The O–O bond length is 2.95 Å. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.30+ and one O2- atom. The O–O bond length is 2.96 Å. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted q6 geometry to nine O2- atoms. The O–O bond length is 2.84 Å. In the twenty-second O2- site, O2- is bonded in a body-centered cubic geometry to eight O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1222372
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; Mn20O43; Mn-O
OSTI Identifier:
1731909
DOI:
https://doi.org/10.17188/1731909

Citation Formats

The Materials Project. Materials Data on Mn20O43 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1731909.
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The Materials Project. Materials Data on Mn20O43 by Materials Project. United States. doi:https://doi.org/10.17188/1731909
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The Materials Project. 2019. "Materials Data on Mn20O43 by Materials Project". United States. doi:https://doi.org/10.17188/1731909. https://www.osti.gov/servlets/purl/1731909. Pub date:Sat Jan 12 00:00:00 EST 2019
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@article{osti_1731909,
title = {Materials Data on Mn20O43 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn20O43 is beta Vanadium nitride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Mn+4.30+ sites. In the first Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the second Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the fourth Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the fifth Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the sixth Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the seventh Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eighth Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the ninth Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the tenth Mn+4.30+ site, Mn+4.30+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.30+ and one O2- atom. The O–O bond length is 2.94 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.30+ and one O2- atom. The O–O bond length is 2.94 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.30+ and one O2- atom. The O–O bond length is 2.97 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.30+ and two equivalent O2- atoms. Both O–O bond lengths are 2.93 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.30+ and one O2- atom. The O–O bond length is 2.97 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.30+ and two equivalent O2- atoms. There are one shorter (2.93 Å) and one longer (2.94 Å) O–O bond lengths. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.30+ and one O2- atom. The O–O bond length is 2.97 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.30+ and one O2- atom. The O–O bond length is 2.94 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.30+ and one O2- atom. The O–O bond length is 2.95 Å. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.30+ and one O2- atom. The O–O bond length is 2.96 Å. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.30+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted q6 geometry to nine O2- atoms. The O–O bond length is 2.84 Å. In the twenty-second O2- site, O2- is bonded in a body-centered cubic geometry to eight O2- atoms.},
doi = {10.17188/1731909},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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DOI: https://doi.org/10.17188/1731909
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