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Title: Materials Data on Mn2C7S2O7 by Materials Project

Abstract

Mn2C7S2O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four Mn2C7S2O7 clusters. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to four C2+ and two S2- atoms. There are a spread of Mn–C bond distances ranging from 1.83–2.05 Å. Both Mn–S bond lengths are 2.33 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to three C2+ and two S2- atoms. There is two shorter (1.83 Å) and one longer (1.86 Å) Mn–C bond length. There are one shorter (2.32 Å) and one longer (2.33 Å) Mn–S bond lengths. There are seven inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C2+ site, C2+ ismore » bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Mn2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Mn2+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-630859
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; Mn2C7S2O7; C-Mn-O-S
OSTI Identifier:
1279002
DOI:
10.17188/1279002

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn2C7S2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279002.
Persson, Kristin, & Project, Materials. Materials Data on Mn2C7S2O7 by Materials Project. United States. doi:10.17188/1279002.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mn2C7S2O7 by Materials Project". United States. doi:10.17188/1279002. https://www.osti.gov/servlets/purl/1279002. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1279002,
title = {Materials Data on Mn2C7S2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mn2C7S2O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four Mn2C7S2O7 clusters. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to four C2+ and two S2- atoms. There are a spread of Mn–C bond distances ranging from 1.83–2.05 Å. Both Mn–S bond lengths are 2.33 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to three C2+ and two S2- atoms. There is two shorter (1.83 Å) and one longer (1.86 Å) Mn–C bond length. There are one shorter (2.32 Å) and one longer (2.33 Å) Mn–S bond lengths. There are seven inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Mn2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Mn2+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.},
doi = {10.17188/1279002},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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