U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn2PH9(C4O3)3 by Materials Project
Abstract
Mn(CO)4Mn(CO)5P(CH3)3 is Potassium thiocyanate-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trimethylphosphine molecules, four Mn(CO)4 clusters, and four Mn(CO)5 clusters. In each Mn(CO)4 cluster, Mn2+ is bonded in a rectangular see-saw-like geometry to four C atoms. There are a spread of Mn–C bond distances ranging from 1.83–1.85 Å. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C site, C 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 site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-744610
- 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; Mn2PH9(C4O3)3; C-H-Mn-O-P
- OSTI Identifier:
- 1288288
- DOI:
- https://doi.org/10.17188/1288288
Citation Formats
The Materials Project. Materials Data on Mn2PH9(C4O3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288288.
The Materials Project. Materials Data on Mn2PH9(C4O3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1288288
The Materials Project. 2020.
"Materials Data on Mn2PH9(C4O3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1288288. https://www.osti.gov/servlets/purl/1288288. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1288288,
title = {Materials Data on Mn2PH9(C4O3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn(CO)4Mn(CO)5P(CH3)3 is Potassium thiocyanate-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trimethylphosphine molecules, four Mn(CO)4 clusters, and four Mn(CO)5 clusters. In each Mn(CO)4 cluster, Mn2+ is bonded in a rectangular see-saw-like geometry to four C atoms. There are a spread of Mn–C bond distances ranging from 1.83–1.85 Å. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C site, C 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 site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C atoms. There is one shorter (1.80 Å) and four longer (1.85 Å) Mn–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C 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 site, C 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 site, C 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 site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C atom.},
doi = {10.17188/1288288},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}