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Title: Materials Data on CrH12N3(OF2)3 by Materials Project

Abstract

CrN3H12(OF2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CrN3H12(OF2)3 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.95–1.97 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.98 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All N–H bond lengths are 1.04 Å. The N–O bond length is 1.42 Å. In the second N1- site, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.04 Å) and one longer (1.07 Å) N–H bond length. The N–O bond length is 1.41 Å. In the third N1- site, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. The N–O bondmore » length is 1.41 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.52 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.59 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.66 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one N1- and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one N1- and one H1+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Cr3+ and one H1+ atom. In the second F1- site, F1- is bonded in a water-like geometry to one Cr3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cr3+ atom.« less

Publication Date:
Other Number(s):
mp-745188
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CrH12N3(OF2)3; Cr-F-H-N-O
OSTI Identifier:
1288422
DOI:
https://doi.org/10.17188/1288422

Citation Formats

The Materials Project. Materials Data on CrH12N3(OF2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288422.
The Materials Project. Materials Data on CrH12N3(OF2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1288422
The Materials Project. 2020. "Materials Data on CrH12N3(OF2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1288422. https://www.osti.gov/servlets/purl/1288422. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1288422,
title = {Materials Data on CrH12N3(OF2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CrN3H12(OF2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CrN3H12(OF2)3 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.95–1.97 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.98 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All N–H bond lengths are 1.04 Å. The N–O bond length is 1.42 Å. In the second N1- site, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.04 Å) and one longer (1.07 Å) N–H bond length. The N–O bond length is 1.41 Å. In the third N1- site, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. The N–O bond length is 1.41 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.52 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.59 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.66 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one N1- and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one N1- and one H1+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Cr3+ and one H1+ atom. In the second F1- site, F1- is bonded in a water-like geometry to one Cr3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cr3+ atom.},
doi = {10.17188/1288422},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}