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Title: Materials Data on KRb(Fe2S3)2 by Materials Project

Abstract

RbK(Fe2S3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.71 Å. K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.36–3.73 Å. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.13 Å) and two longer (2.19 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two equivalent K1+, and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two equivalent K1+, and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four equivalent Fe+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four equivalent Fe+2.50+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1223357
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; KRb(Fe2S3)2; Fe-K-Rb-S
OSTI Identifier:
1692573
DOI:
https://doi.org/10.17188/1692573

Citation Formats

The Materials Project. Materials Data on KRb(Fe2S3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1692573.
The Materials Project. Materials Data on KRb(Fe2S3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1692573
The Materials Project. 2020. "Materials Data on KRb(Fe2S3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1692573. https://www.osti.gov/servlets/purl/1692573. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1692573,
title = {Materials Data on KRb(Fe2S3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbK(Fe2S3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.71 Å. K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.36–3.73 Å. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.13 Å) and two longer (2.19 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two equivalent K1+, and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two equivalent K1+, and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four equivalent Fe+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four equivalent Fe+2.50+ atoms.},
doi = {10.17188/1692573},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}