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Title: Materials Data on GaH12N3(OF2)3 by Materials Project

Abstract

GaN2H8(OF3)2GaN4H16(O2F3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one GaN2H8(OF3)2 ribbon oriented in the (0, 1, 0) direction and one GaN4H16(O2F3)2 ribbon oriented in the (-1, 1, 0) direction. In the GaN2H8(OF3)2 ribbon, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.93 Å) and two longer (1.94 Å) Ga–F bond length. 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 1.03–1.07 Å. The N–O bond length is 1.41 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one F1- atom. The H–F bond length is 1.55 Å. 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 1.04 Å. The H–F bond length is 1.42 Å. O2- is bonded inmore » a distorted water-like geometry to one N1- and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the GaN4H16(O2F3)2 ribbon, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.95 Å) Ga–F bond length. There are two inequivalent N1- sites. In the first 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 1.03–1.05 Å. The N–O bond length is 1.41 Å. In the second 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 1.42 Å. There are eight 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 distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 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 single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.66 Å. In the eighth 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 1.01 Å. The H–F bond length is 1.56 Å. There are two 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 water-like geometry to one N1- and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Ga3+ and one H1+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-733840
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; GaH12N3(OF2)3; F-Ga-H-N-O
OSTI Identifier:
1287713
DOI:
10.17188/1287713

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on GaH12N3(OF2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287713.
Persson, Kristin, & Project, Materials. Materials Data on GaH12N3(OF2)3 by Materials Project. United States. doi:10.17188/1287713.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on GaH12N3(OF2)3 by Materials Project". United States. doi:10.17188/1287713. https://www.osti.gov/servlets/purl/1287713. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1287713,
title = {Materials Data on GaH12N3(OF2)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {GaN2H8(OF3)2GaN4H16(O2F3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one GaN2H8(OF3)2 ribbon oriented in the (0, 1, 0) direction and one GaN4H16(O2F3)2 ribbon oriented in the (-1, 1, 0) direction. In the GaN2H8(OF3)2 ribbon, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.93 Å) and two longer (1.94 Å) Ga–F bond length. 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 1.03–1.07 Å. The N–O bond length is 1.41 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one F1- atom. The H–F bond length is 1.55 Å. 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 1.04 Å. The H–F bond length is 1.42 Å. O2- is bonded in a distorted water-like geometry to one N1- and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the GaN4H16(O2F3)2 ribbon, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.95 Å) Ga–F bond length. There are two inequivalent N1- sites. In the first 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 1.03–1.05 Å. The N–O bond length is 1.41 Å. In the second 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 1.42 Å. There are eight 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 distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 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 single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.66 Å. In the eighth 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 1.01 Å. The H–F bond length is 1.56 Å. There are two 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 water-like geometry to one N1- and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Ga3+ and one H1+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ and one H1+ atom.},
doi = {10.17188/1287713},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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