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Title: Materials Data on Mn3H24(O3F2)4 by Materials Project

Abstract

Mn(H2O)6(MnH4(OF2)2)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one manganese hexahydrate molecule, two water molecules, and two MnH4(OF2)2 clusters. In each MnH4(OF2)2 cluster, Mn+2.67+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There are one shorter (2.21 Å) and one longer (2.33 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 1.88–1.91 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn+2.67+ and two H1+ atoms. In the second O2- site, O2-more » is bonded in a distorted water-like geometry to one Mn+2.67+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Mn+2.67+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn+2.67+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Mn+2.67+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mn+2.67+ atom.« less

Publication Date:
Other Number(s):
mp-743588
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; Mn3H24(O3F2)4; F-H-Mn-O
OSTI Identifier:
1288014
DOI:
10.17188/1288014

Citation Formats

The Materials Project. Materials Data on Mn3H24(O3F2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288014.
The Materials Project. Materials Data on Mn3H24(O3F2)4 by Materials Project. United States. doi:10.17188/1288014.
The Materials Project. 2020. "Materials Data on Mn3H24(O3F2)4 by Materials Project". United States. doi:10.17188/1288014. https://www.osti.gov/servlets/purl/1288014. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1288014,
title = {Materials Data on Mn3H24(O3F2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn(H2O)6(MnH4(OF2)2)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one manganese hexahydrate molecule, two water molecules, and two MnH4(OF2)2 clusters. In each MnH4(OF2)2 cluster, Mn+2.67+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There are one shorter (2.21 Å) and one longer (2.33 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 1.88–1.91 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn+2.67+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn+2.67+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Mn+2.67+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn+2.67+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Mn+2.67+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mn+2.67+ atom.},
doi = {10.17188/1288014},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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