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Title: Materials Data on MnH4(OF2)2 by Materials Project

Abstract

MnH4(OF2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mn4+ is bonded in an octahedral geometry to two O2- and four F1- atoms. Both Mn–O bond lengths are 1.94 Å. There is two shorter (1.83 Å) and two longer (1.84 Å) Mn–F bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.51 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.58 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- ismore » bonded in a distorted trigonal non-coplanar geometry to one Mn4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn4+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Mn4+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-772667
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; MnH4(OF2)2; F-H-Mn-O
OSTI Identifier:
1301405
DOI:
10.17188/1301405

Citation Formats

The Materials Project. Materials Data on MnH4(OF2)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1301405.
The Materials Project. Materials Data on MnH4(OF2)2 by Materials Project. United States. doi:10.17188/1301405.
The Materials Project. 2017. "Materials Data on MnH4(OF2)2 by Materials Project". United States. doi:10.17188/1301405. https://www.osti.gov/servlets/purl/1301405. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1301405,
title = {Materials Data on MnH4(OF2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MnH4(OF2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mn4+ is bonded in an octahedral geometry to two O2- and four F1- atoms. Both Mn–O bond lengths are 1.94 Å. There is two shorter (1.83 Å) and two longer (1.84 Å) Mn–F bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.51 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.58 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn4+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Mn4+ and one H1+ atom.},
doi = {10.17188/1301405},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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