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Title: Materials Data on Mn5(SO5)3 by Materials Project

Abstract

Mn5(SO5)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mn+5.60+ sites. In the first Mn+5.60+ site, Mn+5.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO5 trigonal bipyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.18 Å. In the second Mn+5.60+ site, Mn+5.60+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the third Mn+5.60+ site, Mn+5.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.69–2.33 Å. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.52 Å) and one longer (1.58 Å) S–O bond length. In the second S+0.67+ site, S+0.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.56 Å) S–O bond length. In the third S+0.67+more » site, S+0.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.56 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+5.60+ and one S+0.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn+5.60+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+5.60+ and one S+0.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+5.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+5.60+ and one S+0.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.60+ and one S+0.67+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn+5.60+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+5.60+ and one S+0.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.60+ and one S+0.67+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+5.60+ atoms.« less

Publication Date:
Other Number(s):
mp-1211070
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; Mn5(SO5)3; Mn-O-S
OSTI Identifier:
1672768
DOI:
https://doi.org/10.17188/1672768

Citation Formats

The Materials Project. Materials Data on Mn5(SO5)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672768.
The Materials Project. Materials Data on Mn5(SO5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1672768
The Materials Project. 2019. "Materials Data on Mn5(SO5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1672768. https://www.osti.gov/servlets/purl/1672768. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672768,
title = {Materials Data on Mn5(SO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn5(SO5)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mn+5.60+ sites. In the first Mn+5.60+ site, Mn+5.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO5 trigonal bipyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.18 Å. In the second Mn+5.60+ site, Mn+5.60+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the third Mn+5.60+ site, Mn+5.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.69–2.33 Å. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.52 Å) and one longer (1.58 Å) S–O bond length. In the second S+0.67+ site, S+0.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.56 Å) S–O bond length. In the third S+0.67+ site, S+0.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.56 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+5.60+ and one S+0.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn+5.60+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+5.60+ and one S+0.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+5.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+5.60+ and one S+0.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.60+ and one S+0.67+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn+5.60+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+5.60+ and one S+0.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.60+ and one S+0.67+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+5.60+ atoms.},
doi = {10.17188/1672768},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}