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Title: Materials Data on Mn8HO16 by Materials Project

Abstract

Mn8HO16 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the second Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the fourth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the fifth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to formmore » a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.16 Å. In the sixth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. In the seventh Mn+3.88+ site, Mn+3.88+ 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+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.88+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.88+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1003403
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; Mn8HO16; H-Mn-O
OSTI Identifier:
1282294
DOI:
10.17188/1282294

Citation Formats

Persson, Kristin. Materials Data on Mn8HO16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282294.
Persson, Kristin. Materials Data on Mn8HO16 by Materials Project. United States. doi:10.17188/1282294.
Persson, Kristin. 2020. "Materials Data on Mn8HO16 by Materials Project". United States. doi:10.17188/1282294. https://www.osti.gov/servlets/purl/1282294. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1282294,
title = {Materials Data on Mn8HO16 by Materials Project},
author = {Persson, Kristin},
abstractNote = {Mn8HO16 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the second Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the fourth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the fifth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.16 Å. In the sixth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. In the seventh Mn+3.88+ site, Mn+3.88+ 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+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.88+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.88+ and one H1+ atom.},
doi = {10.17188/1282294},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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