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Title: Materials Data on Rb2BaNb2Se11 by Materials Project

Abstract

Rb2BaNb2Se11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to ten Se+1.27- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.80 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.59 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.27- atoms. There are a spread of Nb–Se bond distances ranging from 2.37–2.98 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.27- atoms. There are a spread of Nb–Se bond distances ranging from 2.40–2.92 Å. There are eleven inequivalent Se+1.27- sites. In the first Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.44 Å. In themore » second Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two Rb1+, one Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.44 Å. In the third Se+1.27- site, Se+1.27- is bonded in a 2-coordinate geometry to two Rb1+, two Nb5+, and one Se+1.27- atom. In the fourth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom. In the fifth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two Rb1+, one Ba2+, and one Nb5+ atom. In the sixth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to three Rb1+, one Ba2+, and one Nb5+ atom. In the seventh Se+1.27- site, Se+1.27- is bonded in a distorted L-shaped geometry to two Rb1+ and two Nb5+ atoms. In the eighth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to three Rb1+ and one Nb5+ atom. In the ninth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.99 Å. In the tenth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+ and one Nb5+ atom. In the eleventh Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+, one Ba2+, two Nb5+, and two Se+1.27- atoms.« less

Publication Date:
Other Number(s):
mp-571293
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; Rb2BaNb2Se11; Ba-Nb-Rb-Se
OSTI Identifier:
1276188
DOI:
10.17188/1276188

Citation Formats

The Materials Project. Materials Data on Rb2BaNb2Se11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276188.
The Materials Project. Materials Data on Rb2BaNb2Se11 by Materials Project. United States. doi:10.17188/1276188.
The Materials Project. 2020. "Materials Data on Rb2BaNb2Se11 by Materials Project". United States. doi:10.17188/1276188. https://www.osti.gov/servlets/purl/1276188. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276188,
title = {Materials Data on Rb2BaNb2Se11 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2BaNb2Se11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to ten Se+1.27- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.80 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.59 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.27- atoms. There are a spread of Nb–Se bond distances ranging from 2.37–2.98 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.27- atoms. There are a spread of Nb–Se bond distances ranging from 2.40–2.92 Å. There are eleven inequivalent Se+1.27- sites. In the first Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.44 Å. In the second Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two Rb1+, one Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.44 Å. In the third Se+1.27- site, Se+1.27- is bonded in a 2-coordinate geometry to two Rb1+, two Nb5+, and one Se+1.27- atom. In the fourth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom. In the fifth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two Rb1+, one Ba2+, and one Nb5+ atom. In the sixth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to three Rb1+, one Ba2+, and one Nb5+ atom. In the seventh Se+1.27- site, Se+1.27- is bonded in a distorted L-shaped geometry to two Rb1+ and two Nb5+ atoms. In the eighth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to three Rb1+ and one Nb5+ atom. In the ninth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.99 Å. In the tenth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+ and one Nb5+ atom. In the eleventh Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+, one Ba2+, two Nb5+, and two Se+1.27- atoms.},
doi = {10.17188/1276188},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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