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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:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1280359
Report Number(s):
mp-643759
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; GaH3NF3; F-Ga-H-N

Citation Formats

The Materials Project. Materials Data on GaH3NF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280359.
The Materials Project. Materials Data on GaH3NF3 by Materials Project. United States. https://doi.org/10.17188/1280359
The Materials Project. 2020. "Materials Data on GaH3NF3 by Materials Project". United States. https://doi.org/10.17188/1280359. https://www.osti.gov/servlets/purl/1280359.
@article{osti_1280359,
title = {Materials Data on GaH3NF3 by Materials Project},
author = {The Materials Project},
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},
url = {https://www.osti.gov/biblio/1280359}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}