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Title: Materials Data on GaH3NF3 by Materials Project

Abstract

GaNH3F3 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of two GaNH3F3 sheets oriented in the (0, 1, 0) direction. Ga3+ is bonded to one N3- and five F1- atoms to form corner-sharing GaNF5 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. The Ga–N bond length is 1.98 Å. There are a spread of Ga–F bond distances ranging from 1.87–1.97 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ga3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643759
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; GaH3NF3; F-Ga-H-N
OSTI Identifier:
1280359
DOI:
10.17188/1280359

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on GaH3NF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280359.
Persson, Kristin, & Project, Materials. Materials Data on GaH3NF3 by Materials Project. United States. doi:10.17188/1280359.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on GaH3NF3 by Materials Project". United States. doi:10.17188/1280359. https://www.osti.gov/servlets/purl/1280359. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1280359,
title = {Materials Data on GaH3NF3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {GaNH3F3 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of two GaNH3F3 sheets oriented in the (0, 1, 0) direction. Ga3+ is bonded to one N3- and five F1- atoms to form corner-sharing GaNF5 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. The Ga–N bond length is 1.98 Å. There are a spread of Ga–F bond distances ranging from 1.87–1.97 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ga3+ atom.},
doi = {10.17188/1280359},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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