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Title: Materials Data on KFeSe2 by Materials Project

Abstract

KFeSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to eight equivalent Se2- atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent KSe8 hexagonal bipyramids, corners with six equivalent FeSe4 tetrahedra, edges with six equivalent KSe8 hexagonal bipyramids, edges with five equivalent FeSe4 tetrahedra, and faces with two equivalent KSe8 hexagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.49–3.59 Å. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent KSe8 hexagonal bipyramids, edges with five equivalent KSe8 hexagonal bipyramids, and edges with two equivalent FeSe4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.35 Å) Fe–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Fe3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-9884
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; KFeSe2; Fe-K-Se
OSTI Identifier:
1316769
DOI:
https://doi.org/10.17188/1316769

Citation Formats

The Materials Project. Materials Data on KFeSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316769.
The Materials Project. Materials Data on KFeSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1316769
The Materials Project. 2020. "Materials Data on KFeSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1316769. https://www.osti.gov/servlets/purl/1316769. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1316769,
title = {Materials Data on KFeSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {KFeSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to eight equivalent Se2- atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent KSe8 hexagonal bipyramids, corners with six equivalent FeSe4 tetrahedra, edges with six equivalent KSe8 hexagonal bipyramids, edges with five equivalent FeSe4 tetrahedra, and faces with two equivalent KSe8 hexagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.49–3.59 Å. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent KSe8 hexagonal bipyramids, edges with five equivalent KSe8 hexagonal bipyramids, and edges with two equivalent FeSe4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.35 Å) Fe–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1316769},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}