U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn2PC11SO8F9 by Materials Project
Abstract
Mn2C9SO8F3P(CF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules, four phosphine molecules, and four Mn2C9SO8F3 clusters. In each Mn2C9SO8F3 cluster, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four C+1.64+ and one S2- atom to form distorted corner-sharing MnC4S square pyramids. There are a spread of Mn–C bond distances ranging from 1.83–1.87 Å. The Mn–S bond length is 2.43 Å. In the second Mn2+ site, Mn2+ is bonded to four C+1.64+ and one S2- atom to form distorted corner-sharing MnC4S square pyramids. There are a spread of Mn–C bond distances ranging from 1.82–1.87 Å. The Mn–S bond length is 2.43 Å. There are nine inequivalent C+1.64+ sites. In the first C+1.64+ site, C+1.64+ 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 C+1.64+ site, C+1.64+ 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 C+1.64+ site, C+1.64+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-699914
- 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; Mn2PC11SO8F9; C-F-Mn-O-P-S
- OSTI Identifier:
- 1285565
- DOI:
- https://doi.org/10.17188/1285565
Citation Formats
The Materials Project. Materials Data on Mn2PC11SO8F9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285565.
The Materials Project. Materials Data on Mn2PC11SO8F9 by Materials Project. United States. doi:https://doi.org/10.17188/1285565
The Materials Project. 2020.
"Materials Data on Mn2PC11SO8F9 by Materials Project". United States. doi:https://doi.org/10.17188/1285565. https://www.osti.gov/servlets/purl/1285565. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285565,
title = {Materials Data on Mn2PC11SO8F9 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn2C9SO8F3P(CF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules, four phosphine molecules, and four Mn2C9SO8F3 clusters. In each Mn2C9SO8F3 cluster, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four C+1.64+ and one S2- atom to form distorted corner-sharing MnC4S square pyramids. There are a spread of Mn–C bond distances ranging from 1.83–1.87 Å. The Mn–S bond length is 2.43 Å. In the second Mn2+ site, Mn2+ is bonded to four C+1.64+ and one S2- atom to form distorted corner-sharing MnC4S square pyramids. There are a spread of Mn–C bond distances ranging from 1.82–1.87 Å. The Mn–S bond length is 2.43 Å. There are nine inequivalent C+1.64+ sites. In the first C+1.64+ site, C+1.64+ 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 C+1.64+ site, C+1.64+ 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 C+1.64+ site, C+1.64+ 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 C+1.64+ site, C+1.64+ 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 C+1.64+ site, C+1.64+ is bonded in a trigonal non-coplanar geometry to one S2- and three F1- atoms. The C–S bond length is 1.82 Å. There is one shorter (1.36 Å) and two longer (1.37 Å) C–F bond length. In the sixth C+1.64+ site, C+1.64+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.64+ site, C+1.64+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.64+ site, C+1.64+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.64+ site, C+1.64+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one C+1.64+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.64+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.64+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.64+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.64+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.64+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.64+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.64+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.64+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.64+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.64+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+1.64+ atom.},
doi = {10.17188/1285565},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}