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Title: Materials Data on Ba3Ta2Se9 by Materials Project

Abstract

Ba3Ta2Se9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.87 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven Se+1.33- atoms. There are a spread of Ba–Se bond distances ranging from 3.35–3.84 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.45 Å. There are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a distorted octahedral geometry to six Se+1.33- atoms. There are a spread of Ta–Se bond distances ranging from 2.41–2.89 Å. In the second Ta3+ site, Ta3+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Ta–Se bond distances ranging from 2.43–3.06 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Ba2+ and two Ta3+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in amore » distorted single-bond geometry to two equivalent Ba2+ and one Ta3+ atom. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Ba2+ and two Ta3+ atoms. In the fourth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta3+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Ba2+ and one Ta3+ atom. In the sixth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to three Ba2+, two Ta3+, and one Se+1.33- atom. The Se–Se bond length is 2.54 Å. In the seventh Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta3+ atom. In the eighth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Ba2+, one Ta3+, and one Se+1.33- atom. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta3+ atom.« less

Publication Date:
Other Number(s):
mp-1195068
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; Ba3Ta2Se9; Ba-Se-Ta
OSTI Identifier:
1729130
DOI:
https://doi.org/10.17188/1729130

Citation Formats

The Materials Project. Materials Data on Ba3Ta2Se9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729130.
The Materials Project. Materials Data on Ba3Ta2Se9 by Materials Project. United States. doi:https://doi.org/10.17188/1729130
The Materials Project. 2019. "Materials Data on Ba3Ta2Se9 by Materials Project". United States. doi:https://doi.org/10.17188/1729130. https://www.osti.gov/servlets/purl/1729130. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1729130,
title = {Materials Data on Ba3Ta2Se9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Ta2Se9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.87 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven Se+1.33- atoms. There are a spread of Ba–Se bond distances ranging from 3.35–3.84 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.45 Å. There are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a distorted octahedral geometry to six Se+1.33- atoms. There are a spread of Ta–Se bond distances ranging from 2.41–2.89 Å. In the second Ta3+ site, Ta3+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Ta–Se bond distances ranging from 2.43–3.06 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Ba2+ and two Ta3+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ta3+ atom. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Ba2+ and two Ta3+ atoms. In the fourth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta3+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Ba2+ and one Ta3+ atom. In the sixth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to three Ba2+, two Ta3+, and one Se+1.33- atom. The Se–Se bond length is 2.54 Å. In the seventh Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta3+ atom. In the eighth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Ba2+, one Ta3+, and one Se+1.33- atom. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta3+ atom.},
doi = {10.17188/1729130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}