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Title: Materials Data on CrH20N2O6F5 by Materials Project

Abstract

CrN2H20O6F5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CrN2H20O6F5 sheets oriented in the (1, 0, 0) direction. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.04 Å) and three longer (1.05 Å) N–H bond length. There are ten inequivalent H1+ sites. In the first 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 1.50 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 1.53 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.64 Å. In the fifth H1+ site, H1+ is bonded in a linearmore » geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.54 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the ninth 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 1.54 Å. In the tenth H1+ site, 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 water-like geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two H1+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four H1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1197595
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:
1672314
DOI:
https://doi.org/10.17188/1672314

Citation Formats

The Materials Project. Materials Data on CrH20N2O6F5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672314.
The Materials Project. Materials Data on CrH20N2O6F5 by Materials Project. United States. doi:https://doi.org/10.17188/1672314
The Materials Project. 2019. "Materials Data on CrH20N2O6F5 by Materials Project". United States. doi:https://doi.org/10.17188/1672314. https://www.osti.gov/servlets/purl/1672314. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672314,
title = {Materials Data on CrH20N2O6F5 by Materials Project},
author = {The Materials Project},
abstractNote = {CrN2H20O6F5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CrN2H20O6F5 sheets oriented in the (1, 0, 0) direction. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.04 Å) and three longer (1.05 Å) N–H bond length. There are ten inequivalent H1+ sites. In the first 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 1.50 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 1.53 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.64 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 1.02 Å. The H–F bond length is 1.54 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the ninth 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 1.54 Å. In the tenth H1+ site, 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 water-like geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two H1+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four H1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two H1+ atoms.},
doi = {10.17188/1672314},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}