U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KBaNbS4 by Materials Project
Abstract
KBaNbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.76 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.75 Å. Nb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Nb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three equivalent Ba2+, and one Nb5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one Nb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one Nb5+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-16780
- 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; KBaNbS4; Ba-K-Nb-S
- OSTI Identifier:
- 1192161
- DOI:
- https://doi.org/10.17188/1192161
Citation Formats
The Materials Project. Materials Data on KBaNbS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192161.
The Materials Project. Materials Data on KBaNbS4 by Materials Project. United States. doi:https://doi.org/10.17188/1192161
The Materials Project. 2020.
"Materials Data on KBaNbS4 by Materials Project". United States. doi:https://doi.org/10.17188/1192161. https://www.osti.gov/servlets/purl/1192161. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1192161,
title = {Materials Data on KBaNbS4 by Materials Project},
author = {The Materials Project},
abstractNote = {KBaNbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.76 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.75 Å. Nb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Nb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three equivalent Ba2+, and one Nb5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one Nb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one Nb5+ atom.},
doi = {10.17188/1192161},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}