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

Title: Materials Data on Cs7NbIn3As5 by Materials Project

Abstract

Cs7NbIn3As5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.61–4.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.68–4.12 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.73–3.87 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.56–4.05 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–4.00 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.63–4.12 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to fourmore » As3- atoms. There are a spread of Cs–As bond distances ranging from 3.81–3.97 Å. Nb5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.43–2.56 Å. There are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.83–2.95 Å. In the second In1+ site, In1+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.87–2.91 Å. In the third In1+ site, In1+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.83–2.97 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb5+, and two In1+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to five Cs1+, one Nb5+, and two In1+ atoms. In the third As3- site, As3- is bonded in a 1-coordinate geometry to four Cs1+, one Nb5+, and two In1+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In1+ atoms. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-631378
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; Cs7NbIn3As5; As-Cs-In-Nb
OSTI Identifier:
1279108
DOI:
10.17188/1279108

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs7NbIn3As5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279108.
Persson, Kristin, & Project, Materials. Materials Data on Cs7NbIn3As5 by Materials Project. United States. doi:10.17188/1279108.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs7NbIn3As5 by Materials Project". United States. doi:10.17188/1279108. https://www.osti.gov/servlets/purl/1279108. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1279108,
title = {Materials Data on Cs7NbIn3As5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs7NbIn3As5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.61–4.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.68–4.12 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.73–3.87 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.56–4.05 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–4.00 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.63–4.12 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.81–3.97 Å. Nb5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.43–2.56 Å. There are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.83–2.95 Å. In the second In1+ site, In1+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.87–2.91 Å. In the third In1+ site, In1+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.83–2.97 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb5+, and two In1+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to five Cs1+, one Nb5+, and two In1+ atoms. In the third As3- site, As3- is bonded in a 1-coordinate geometry to four Cs1+, one Nb5+, and two In1+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In1+ atoms. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb5+ atom.},
doi = {10.17188/1279108},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: