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Title: Materials Data on Mn6HO12 by Materials Project

Abstract

Mn6HO12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Mn+3.83+ sites. In the first Mn+3.83+ site, Mn+3.83+ 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 50–52°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the second Mn+3.83+ site, Mn+3.83+ 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 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the third Mn+3.83+ site, Mn+3.83+ 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 1.88–2.03 Å. In the fourth Mn+3.83+ site, Mn+3.83+ 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 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the fifth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to formmore » 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 1.90–2.05 Å. In the sixth Mn+3.83+ site, Mn+3.83+ 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 50–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.83+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms.« less

Publication Date:
Other Number(s):
mp-1080246
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; Mn6HO12; H-Mn-O
OSTI Identifier:
1715066
DOI:
https://doi.org/10.17188/1715066

Citation Formats

The Materials Project. Materials Data on Mn6HO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1715066.
The Materials Project. Materials Data on Mn6HO12 by Materials Project. United States. doi:https://doi.org/10.17188/1715066
The Materials Project. 2020. "Materials Data on Mn6HO12 by Materials Project". United States. doi:https://doi.org/10.17188/1715066. https://www.osti.gov/servlets/purl/1715066. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1715066,
title = {Materials Data on Mn6HO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn6HO12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Mn+3.83+ sites. In the first Mn+3.83+ site, Mn+3.83+ 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 50–52°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the second Mn+3.83+ site, Mn+3.83+ 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 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the third Mn+3.83+ site, Mn+3.83+ 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 1.88–2.03 Å. In the fourth Mn+3.83+ site, Mn+3.83+ 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 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the fifth Mn+3.83+ site, Mn+3.83+ 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 1.90–2.05 Å. In the sixth Mn+3.83+ site, Mn+3.83+ 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 50–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.83+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms.},
doi = {10.17188/1715066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}