Materials Data on MnPH2(CO)4 by Materials Project
Abstract
Mn(CO)4PH2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of six phosphine molecules and six Mn(CO)4 clusters. In two of the Mn(CO)4 clusters, Mn2+ is bonded in a rectangular see-saw-like geometry to four C+0.25- atoms. There is two shorter (1.82 Å) and two longer (1.86 Å) Mn–C bond length. There are two inequivalent C+0.25- sites. In the first C+0.25- site, C+0.25- 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+0.25- site, C+0.25- 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 O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In four of the Mn(CO)4 clusters, Mn2+ is bonded in a rectangular see-saw-like geometry to four C+0.25- atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.86 Å. There are four inequivalent C+0.25- sites. In the first C+0.25- site, C+0.25- is bonded in a linear geometry to onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-744458
- 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; MnPH2(CO)4; C-H-Mn-O-P
- OSTI Identifier:
- 1288244
- DOI:
- https://doi.org/10.17188/1288244
Citation Formats
The Materials Project. Materials Data on MnPH2(CO)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288244.
The Materials Project. Materials Data on MnPH2(CO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1288244
The Materials Project. 2020.
"Materials Data on MnPH2(CO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1288244. https://www.osti.gov/servlets/purl/1288244. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1288244,
title = {Materials Data on MnPH2(CO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn(CO)4PH2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of six phosphine molecules and six Mn(CO)4 clusters. In two of the Mn(CO)4 clusters, Mn2+ is bonded in a rectangular see-saw-like geometry to four C+0.25- atoms. There is two shorter (1.82 Å) and two longer (1.86 Å) Mn–C bond length. There are two inequivalent C+0.25- sites. In the first C+0.25- site, C+0.25- 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+0.25- site, C+0.25- 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 O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In four of the Mn(CO)4 clusters, Mn2+ is bonded in a rectangular see-saw-like geometry to four C+0.25- atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.86 Å. There are four inequivalent C+0.25- sites. In the first C+0.25- site, C+0.25- 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+0.25- site, C+0.25- 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+0.25- site, C+0.25- 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+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom.},
doi = {10.17188/1288244},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}