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Title: Materials Data on Al2Br7N by Materials Project

Abstract

(Al2Br7)2N2 is Millerite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and four Al2Br7 clusters. In each Al2Br7 cluster, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.46 Å) Al–Br bond lengths. In the second Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.46 Å) Al–Br bond lengths. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two Al3+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom.more » In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-1199309
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; Al2Br7N; Al-Br-N
OSTI Identifier:
1655913
DOI:
https://doi.org/10.17188/1655913

Citation Formats

The Materials Project. Materials Data on Al2Br7N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655913.
The Materials Project. Materials Data on Al2Br7N by Materials Project. United States. doi:https://doi.org/10.17188/1655913
The Materials Project. 2020. "Materials Data on Al2Br7N by Materials Project". United States. doi:https://doi.org/10.17188/1655913. https://www.osti.gov/servlets/purl/1655913. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1655913,
title = {Materials Data on Al2Br7N by Materials Project},
author = {The Materials Project},
abstractNote = {(Al2Br7)2N2 is Millerite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and four Al2Br7 clusters. In each Al2Br7 cluster, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.46 Å) Al–Br bond lengths. In the second Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.46 Å) Al–Br bond lengths. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two Al3+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom.},
doi = {10.17188/1655913},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}