U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cr(C5O2)2 by Materials Project
Abstract
Cr(CO2)2(C)8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of thirty-two methane molecules and one Cr(CO2)2 ribbon oriented in the (1, 0, 0) direction. In the Cr(CO2)2 ribbon, there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five O2- atoms to form distorted edge-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.04–2.32 Å. In the second Cr2+ site, Cr2+ is bonded to five O2- atoms to form distorted edge-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.03–2.33 Å. There are four inequivalent C+0.60+ sites. In the first C+0.60+ site, C+0.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+0.60+ site, C+0.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the third C+0.60+ site, C+0.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+0.60+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1182495
- 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(C5O2)2; C-Cr-O
- OSTI Identifier:
- 1749594
- DOI:
- https://doi.org/10.17188/1749594
Citation Formats
The Materials Project. Materials Data on Cr(C5O2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1749594.
The Materials Project. Materials Data on Cr(C5O2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1749594
The Materials Project. 2020.
"Materials Data on Cr(C5O2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1749594. https://www.osti.gov/servlets/purl/1749594. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1749594,
title = {Materials Data on Cr(C5O2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr(CO2)2(C)8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of thirty-two methane molecules and one Cr(CO2)2 ribbon oriented in the (1, 0, 0) direction. In the Cr(CO2)2 ribbon, there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five O2- atoms to form distorted edge-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.04–2.32 Å. In the second Cr2+ site, Cr2+ is bonded to five O2- atoms to form distorted edge-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.03–2.33 Å. There are four inequivalent C+0.60+ sites. In the first C+0.60+ site, C+0.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+0.60+ site, C+0.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the third C+0.60+ site, C+0.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+0.60+ site, C+0.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr2+ and one C+0.60+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr2+ and one C+0.60+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom.},
doi = {10.17188/1749594},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}