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Title: Materials Data on K4Sn3Se8 by Materials Project

Abstract

K4Sn3Se8 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.68 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.54 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.67 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four equivalent Se2- atoms to form edge-sharing SnSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded to two equivalent K1+ and two Sn4+ atoms to form a mixture of corner and edge-sharing SeK2Sn2 trigonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-4971
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; K4Sn3Se8; K-Se-Sn
OSTI Identifier:
1208522
DOI:
https://doi.org/10.17188/1208522

Citation Formats

The Materials Project. Materials Data on K4Sn3Se8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208522.
The Materials Project. Materials Data on K4Sn3Se8 by Materials Project. United States. doi:https://doi.org/10.17188/1208522
The Materials Project. 2020. "Materials Data on K4Sn3Se8 by Materials Project". United States. doi:https://doi.org/10.17188/1208522. https://www.osti.gov/servlets/purl/1208522. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1208522,
title = {Materials Data on K4Sn3Se8 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Sn3Se8 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.68 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.54 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.67 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four equivalent Se2- atoms to form edge-sharing SnSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded to two equivalent K1+ and two Sn4+ atoms to form a mixture of corner and edge-sharing SeK2Sn2 trigonal pyramids.},
doi = {10.17188/1208522},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}