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Title: Materials Data on K6Fe24S26Cl by Materials Project

Abstract

K6Fe24S26Cl crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to eight S and one Cl atom. There are a spread of K–S bond distances ranging from 3.17–3.33 Å. The K–Cl bond length is 2.98 Å. In the second K site, K is bonded in a 9-coordinate geometry to eight S and one Cl atom. There are four shorter (3.18 Å) and four longer (3.37 Å) K–S bond lengths. The K–Cl bond length is 3.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four S atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.19 Å. In the second Fe site, Fe is bonded to four S atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.19 Å. There are five inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to four equivalent Fe atoms. In the second S site, S ismore » bonded in a 6-coordinate geometry to two equivalent K and four equivalent Fe atoms. In the third S site, S is bonded in a 5-coordinate geometry to one K and four equivalent Fe atoms. In the fourth S site, S is bonded in a 6-coordinate geometry to two equivalent K and four equivalent Fe atoms. In the fifth S site, S is bonded in a 6-coordinate geometry to three K and three Fe atoms. Cl is bonded in an octahedral geometry to six K atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-680728
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; K6Fe24S26Cl; Cl-Fe-K-S
OSTI Identifier:
1283723
DOI:
10.17188/1283723

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K6Fe24S26Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283723.
Persson, Kristin, & Project, Materials. Materials Data on K6Fe24S26Cl by Materials Project. United States. doi:10.17188/1283723.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K6Fe24S26Cl by Materials Project". United States. doi:10.17188/1283723. https://www.osti.gov/servlets/purl/1283723. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283723,
title = {Materials Data on K6Fe24S26Cl by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K6Fe24S26Cl crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to eight S and one Cl atom. There are a spread of K–S bond distances ranging from 3.17–3.33 Å. The K–Cl bond length is 2.98 Å. In the second K site, K is bonded in a 9-coordinate geometry to eight S and one Cl atom. There are four shorter (3.18 Å) and four longer (3.37 Å) K–S bond lengths. The K–Cl bond length is 3.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four S atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.19 Å. In the second Fe site, Fe is bonded to four S atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.19 Å. There are five inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to four equivalent Fe atoms. In the second S site, S is bonded in a 6-coordinate geometry to two equivalent K and four equivalent Fe atoms. In the third S site, S is bonded in a 5-coordinate geometry to one K and four equivalent Fe atoms. In the fourth S site, S is bonded in a 6-coordinate geometry to two equivalent K and four equivalent Fe atoms. In the fifth S site, S is bonded in a 6-coordinate geometry to three K and three Fe atoms. Cl is bonded in an octahedral geometry to six K atoms.},
doi = {10.17188/1283723},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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