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Title: Materials Data on Ba2As2Se5 by Materials Project

Abstract

Ba2As2Se5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.81 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.57 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.61 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.71 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.43–2.55 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.44 Å. In the third As3+ site,more » As3+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.55 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.39–2.46 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ba2+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and one As3+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two As3+ atoms. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one As3+ atom to form a mixture of distorted corner and edge-sharing SeBa4As square pyramids. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one As3+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa4As square pyramids. In the seventh Se2- site, Se2- is bonded to four Ba2+ and one As3+ atom to form a mixture of distorted corner and face-sharing SeBa4As square pyramids. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28348
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba2As2Se5; As-Ba-Se
OSTI Identifier:
1202468
DOI:
https://doi.org/10.17188/1202468

Citation Formats

The Materials Project. Materials Data on Ba2As2Se5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202468.
The Materials Project. Materials Data on Ba2As2Se5 by Materials Project. United States. doi:https://doi.org/10.17188/1202468
The Materials Project. 2020. "Materials Data on Ba2As2Se5 by Materials Project". United States. doi:https://doi.org/10.17188/1202468. https://www.osti.gov/servlets/purl/1202468. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1202468,
title = {Materials Data on Ba2As2Se5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2As2Se5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.81 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.57 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.61 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.71 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.43–2.55 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.44 Å. In the third As3+ site, As3+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.55 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.39–2.46 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ba2+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and one As3+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two As3+ atoms. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one As3+ atom to form a mixture of distorted corner and edge-sharing SeBa4As square pyramids. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one As3+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa4As square pyramids. In the seventh Se2- site, Se2- is bonded to four Ba2+ and one As3+ atom to form a mixture of distorted corner and face-sharing SeBa4As square pyramids. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom.},
doi = {10.17188/1202468},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}