U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1182547
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cr-F-H-N-O; CrH20N2O6F5; crystal structure
- OSTI Identifier:
- 1711279
- DOI:
- https://doi.org/10.17188/1711279
Citation Formats
Materials Data on CrH20N2O6F5 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1711279.
Materials Data on CrH20N2O6F5 by Materials Project. United States. doi:https://doi.org/10.17188/1711279
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 04:00:00 UTC 2019
@article{osti_1711279,
title = {Materials Data on CrH20N2O6F5 by 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}
}