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Title: Materials Data on Cr2H28C10N6O7 by Materials Project

Abstract

Cr2O7(C5H14N3)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four schembl668226 molecules and two Cr2O7 clusters. In each Cr2O7 cluster, there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.78 Å. In the second Cr2+ site, Cr2+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the seventh O2- site, O2-more » is bonded in a single-bond geometry to one Cr2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1227848
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; Cr2H28C10N6O7; C-Cr-H-N-O
OSTI Identifier:
1710122
DOI:
https://doi.org/10.17188/1710122

Citation Formats

The Materials Project. Materials Data on Cr2H28C10N6O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710122.
The Materials Project. Materials Data on Cr2H28C10N6O7 by Materials Project. United States. doi:https://doi.org/10.17188/1710122
The Materials Project. 2020. "Materials Data on Cr2H28C10N6O7 by Materials Project". United States. doi:https://doi.org/10.17188/1710122. https://www.osti.gov/servlets/purl/1710122. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1710122,
title = {Materials Data on Cr2H28C10N6O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr2O7(C5H14N3)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four schembl668226 molecules and two Cr2O7 clusters. In each Cr2O7 cluster, there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.78 Å. In the second Cr2+ site, Cr2+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom.},
doi = {10.17188/1710122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}