U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-630859
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Mn2C7S2O7; C-Mn-O-S
- OSTI Identifier:
- 1279002
- DOI:
- https://doi.org/10.17188/1279002
Citation Formats
The Materials Project. Materials Data on Mn2C7S2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1279002.
The Materials Project. Materials Data on Mn2C7S2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1279002
The Materials Project. 2020.
"Materials Data on Mn2C7S2O7 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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 = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}