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Title: Materials Data on MnH2SO5 by Materials Project

Abstract

MnSO4H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 2.14–2.34 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Mn2+ and two equivalent H1+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643427
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; MnH2SO5; H-Mn-O-S
OSTI Identifier:
1280311
DOI:
10.17188/1280311

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MnH2SO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280311.
Persson, Kristin, & Project, Materials. Materials Data on MnH2SO5 by Materials Project. United States. doi:10.17188/1280311.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MnH2SO5 by Materials Project". United States. doi:10.17188/1280311. https://www.osti.gov/servlets/purl/1280311. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1280311,
title = {Materials Data on MnH2SO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MnSO4H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 2.14–2.34 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Mn2+ and two equivalent H1+ atoms.},
doi = {10.17188/1280311},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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