DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CrH4C4NO10 by Materials Project

Abstract

CrC4NH4O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.04 Å) Cr–O bond lengths. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. N3- is bonded to eight equivalent O2- atoms to form distorted edge-sharing NO8 hexagonal bipyramids. There are four shorter (3.10 Å) and four longer (3.12 Å) N–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and two equivalent N3- atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two equivalent H1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1106046
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; CrH4C4NO10; C-Cr-H-N-O
OSTI Identifier:
1672505
DOI:
https://doi.org/10.17188/1672505

Citation Formats

The Materials Project. Materials Data on CrH4C4NO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672505.
The Materials Project. Materials Data on CrH4C4NO10 by Materials Project. United States. doi:https://doi.org/10.17188/1672505
The Materials Project. 2020. "Materials Data on CrH4C4NO10 by Materials Project". United States. doi:https://doi.org/10.17188/1672505. https://www.osti.gov/servlets/purl/1672505. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672505,
title = {Materials Data on CrH4C4NO10 by Materials Project},
author = {The Materials Project},
abstractNote = {CrC4NH4O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.04 Å) Cr–O bond lengths. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. N3- is bonded to eight equivalent O2- atoms to form distorted edge-sharing NO8 hexagonal bipyramids. There are four shorter (3.10 Å) and four longer (3.12 Å) N–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and two equivalent N3- atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two equivalent H1+ atoms.},
doi = {10.17188/1672505},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}