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Title: Materials Data on BaAl4Se7 by Materials Project

Abstract

BaAl4Se7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.46–3.73 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.47 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.50 Å. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.47 Å. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.50 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Al3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ andmore » two Al3+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Ba2+ and two Al3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Al3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to one Ba2+ and two Al3+ atoms. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-1191234
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; BaAl4Se7; Al-Ba-Se
OSTI Identifier:
1684494
DOI:
https://doi.org/10.17188/1684494

Citation Formats

The Materials Project. Materials Data on BaAl4Se7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684494.
The Materials Project. Materials Data on BaAl4Se7 by Materials Project. United States. doi:https://doi.org/10.17188/1684494
The Materials Project. 2020. "Materials Data on BaAl4Se7 by Materials Project". United States. doi:https://doi.org/10.17188/1684494. https://www.osti.gov/servlets/purl/1684494. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1684494,
title = {Materials Data on BaAl4Se7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaAl4Se7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.46–3.73 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.47 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.50 Å. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.47 Å. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.50 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Al3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Al3+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Ba2+ and two Al3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Al3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to one Ba2+ and two Al3+ atoms. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.},
doi = {10.17188/1684494},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}