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Title: Materials Data on CrH20N2O6F5 by Materials Project

Abstract

CrN2H16O6F5(H2)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen molecules and two CrN2H16O6F5 ribbons oriented in the (0, 0, 1) direction. In each CrN2H16O6F5 ribbon, Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.83–2.04 Å. N3- is bonded in a trigonal planar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.46 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to one O2-more » and one F1- atom. The H–O bond length is 1.15 Å. The H–F bond length is 1.23 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.45 Å. The H–F bond length is 1.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cr3+ and three H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted tetrahedral geometry to four H1+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1182547
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; CrH20N2O6F5; Cr-F-H-N-O
OSTI Identifier:
1711279
DOI:
https://doi.org/10.17188/1711279

Citation Formats

The Materials Project. Materials Data on CrH20N2O6F5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1711279.
The Materials Project. Materials Data on CrH20N2O6F5 by Materials Project. United States. doi:https://doi.org/10.17188/1711279
The Materials Project. 2019. "Materials Data on CrH20N2O6F5 by Materials Project". United States. doi:https://doi.org/10.17188/1711279. https://www.osti.gov/servlets/purl/1711279. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1711279,
title = {Materials Data on CrH20N2O6F5 by Materials Project},
author = {The Materials Project},
abstractNote = {CrN2H16O6F5(H2)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen molecules and two CrN2H16O6F5 ribbons oriented in the (0, 0, 1) direction. In each CrN2H16O6F5 ribbon, Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.83–2.04 Å. N3- is bonded in a trigonal planar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.46 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.15 Å. The H–F bond length is 1.23 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.45 Å. The H–F bond length is 1.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cr3+ and three H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted tetrahedral geometry to four H1+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one H1+ atom.},
doi = {10.17188/1711279},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}