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Title: Materials Data on K3(FeSe2)2 by Materials Project

Abstract

K3(FeSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with eight equivalent FeSe4 tetrahedra, edges with two equivalent FeSe4 tetrahedra, and faces with two equivalent KSe6 octahedra. There are a spread of K–Se bond distances ranging from 3.26–3.41 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.26–3.95 Å. Fe+2.50+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent KSe6 octahedra, an edgeedge with one KSe6 octahedra, and edges with two equivalent FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Fe–Se bond distances ranging from 2.40–2.46 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Fe+2.50+ atoms. In the third Se2- site, Se2-more » is bonded in a 6-coordinate geometry to six K1+ and two equivalent Fe+2.50+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1266350
Report Number(s):
mp-541998
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; K3(FeSe2)2; Fe-K-Se

Citation Formats

The Materials Project. Materials Data on K3(FeSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266350.
The Materials Project. Materials Data on K3(FeSe2)2 by Materials Project. United States. https://doi.org/10.17188/1266350
The Materials Project. 2020. "Materials Data on K3(FeSe2)2 by Materials Project". United States. https://doi.org/10.17188/1266350. https://www.osti.gov/servlets/purl/1266350.
@article{osti_1266350,
title = {Materials Data on K3(FeSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3(FeSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with eight equivalent FeSe4 tetrahedra, edges with two equivalent FeSe4 tetrahedra, and faces with two equivalent KSe6 octahedra. There are a spread of K–Se bond distances ranging from 3.26–3.41 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.26–3.95 Å. Fe+2.50+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent KSe6 octahedra, an edgeedge with one KSe6 octahedra, and edges with two equivalent FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Fe–Se bond distances ranging from 2.40–2.46 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Fe+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six K1+ and two equivalent Fe+2.50+ atoms.},
doi = {10.17188/1266350},
url = {https://www.osti.gov/biblio/1266350}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}