U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cr(CO)6 by Materials Project
Abstract
Cr(CO)6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Cr(CO)6 clusters. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are one shorter (2.00 Å) and five longer (2.02 Å) Cr–O bond lengths. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to 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 linear geometry to one Cr3+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-683501
- 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; Cr(CO)6; C-Cr-O
- OSTI Identifier:
- 1283761
- DOI:
- https://doi.org/10.17188/1283761
Citation Formats
The Materials Project. Materials Data on Cr(CO)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283761.
The Materials Project. Materials Data on Cr(CO)6 by Materials Project. United States. doi:https://doi.org/10.17188/1283761
The Materials Project. 2020.
"Materials Data on Cr(CO)6 by Materials Project". United States. doi:https://doi.org/10.17188/1283761. https://www.osti.gov/servlets/purl/1283761. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283761,
title = {Materials Data on Cr(CO)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr(CO)6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Cr(CO)6 clusters. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are one shorter (2.00 Å) and five longer (2.02 Å) Cr–O bond lengths. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to 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 linear geometry to one Cr3+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom.},
doi = {10.17188/1283761},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}