skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Cs3Nb2S11 by Materials Project

Abstract

Cs3Nb2S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.54–4.16 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.24–3.04 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.24–2.99 Å. There are eleven inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to three Cs1+ and one Nb5+ atom. In the second S+1.18- site, S+1.18- is bonded in amore » 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Nb5+ atoms. In the fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to four Cs1+ and one Nb5+ atom. In the seventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the eighth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Nb5+ atoms. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the tenth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four Cs1+ and one Nb5+ atom. In the eleventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two Cs1+, one Nb5+, and one S+1.18- atom.« less

Publication Date:
Other Number(s):
mp-669313
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; Cs3Nb2S11; Cs-Nb-S
OSTI Identifier:
1281568
DOI:
10.17188/1281568

Citation Formats

The Materials Project. Materials Data on Cs3Nb2S11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281568.
The Materials Project. Materials Data on Cs3Nb2S11 by Materials Project. United States. doi:10.17188/1281568.
The Materials Project. 2020. "Materials Data on Cs3Nb2S11 by Materials Project". United States. doi:10.17188/1281568. https://www.osti.gov/servlets/purl/1281568. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281568,
title = {Materials Data on Cs3Nb2S11 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Nb2S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.54–4.16 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.24–3.04 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.24–2.99 Å. There are eleven inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to three Cs1+ and one Nb5+ atom. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Nb5+ atoms. In the fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to four Cs1+ and one Nb5+ atom. In the seventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the eighth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Nb5+ atoms. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the tenth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four Cs1+ and one Nb5+ atom. In the eleventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two Cs1+, one Nb5+, and one S+1.18- atom.},
doi = {10.17188/1281568},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: