U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs9(NbAs3)2 by Materials Project
Abstract
Cs9(NbAs3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are nine inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.56–4.10 Å. In the second 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 3.57–3.71 Å. In the third 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 3.51–3.82 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.65–4.17 Å. In the fifth 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 3.60–3.88 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.82–4.19 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to fivemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1198953
- 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; Cs9(NbAs3)2; As-Cs-Nb
- OSTI Identifier:
- 1685296
- DOI:
- https://doi.org/10.17188/1685296
Citation Formats
The Materials Project. Materials Data on Cs9(NbAs3)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1685296.
The Materials Project. Materials Data on Cs9(NbAs3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1685296
The Materials Project. 2019.
"Materials Data on Cs9(NbAs3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1685296. https://www.osti.gov/servlets/purl/1685296. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685296,
title = {Materials Data on Cs9(NbAs3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs9(NbAs3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are nine inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.56–4.10 Å. In the second 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 3.57–3.71 Å. In the third 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 3.51–3.82 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.65–4.17 Å. In the fifth 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 3.60–3.88 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.82–4.19 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.71–4.06 Å. In the eighth 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 3.60–4.09 Å. In the ninth 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 3.56–4.17 Å. There are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to four As3- atoms to form edge-sharing NbAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.51–2.60 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to four As3- atoms to form edge-sharing NbAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.51–2.61 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb+4.50+ atom. In the second As3- site, As3- is bonded in a 2-coordinate geometry to six Cs1+ and two Nb+4.50+ atoms. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb+4.50+ atom. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to eight Cs1+ and one Nb+4.50+ atom. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to eight Cs1+ and one Nb+4.50+ atom. In the sixth As3- site, As3- is bonded in a 2-coordinate geometry to seven Cs1+ and two Nb+4.50+ atoms.},
doi = {10.17188/1685296},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}