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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-1182495
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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}
}