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Title: Materials Data on KAl2Br7 by Materials Project

Abstract

KAl2Br7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.43–3.83 Å. 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 a spread of Al–Br bond distances ranging from 2.30–2.47 Å. In the second Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are a spread of Al–Br bond distances ranging from 2.30–2.45 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two Al3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and onemore » Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one K1+ and one Al3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-30978
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; KAl2Br7; Al-Br-K
OSTI Identifier:
1205313
DOI:
https://doi.org/10.17188/1205313

Citation Formats

The Materials Project. Materials Data on KAl2Br7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205313.
The Materials Project. Materials Data on KAl2Br7 by Materials Project. United States. doi:https://doi.org/10.17188/1205313
The Materials Project. 2020. "Materials Data on KAl2Br7 by Materials Project". United States. doi:https://doi.org/10.17188/1205313. https://www.osti.gov/servlets/purl/1205313. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1205313,
title = {Materials Data on KAl2Br7 by Materials Project},
author = {The Materials Project},
abstractNote = {KAl2Br7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.43–3.83 Å. 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 a spread of Al–Br bond distances ranging from 2.30–2.47 Å. In the second Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are a spread of Al–Br bond distances ranging from 2.30–2.45 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two Al3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one K1+ and one Al3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Al3+ atom.},
doi = {10.17188/1205313},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}