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Title: Materials Data on AlH3NCl3 by Materials Project

Abstract

AlNH3Cl3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight AlNH3Cl3 clusters. Al3+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The Al–N bond length is 1.96 Å. There are two shorter (2.14 Å) and one longer (2.15 Å) Al–Cl bond lengths. N3- is bonded in a distorted tetrahedral geometry to one Al3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

Publication Date:
Other Number(s):
mp-759356
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; AlH3NCl3; Al-Cl-H-N
OSTI Identifier:
1291399
DOI:
10.17188/1291399

Citation Formats

The Materials Project. Materials Data on AlH3NCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291399.
The Materials Project. Materials Data on AlH3NCl3 by Materials Project. United States. doi:10.17188/1291399.
The Materials Project. 2020. "Materials Data on AlH3NCl3 by Materials Project". United States. doi:10.17188/1291399. https://www.osti.gov/servlets/purl/1291399. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1291399,
title = {Materials Data on AlH3NCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {AlNH3Cl3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight AlNH3Cl3 clusters. Al3+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The Al–N bond length is 1.96 Å. There are two shorter (2.14 Å) and one longer (2.15 Å) Al–Cl bond lengths. N3- is bonded in a distorted tetrahedral geometry to one Al3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.},
doi = {10.17188/1291399},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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