DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KBa(Fe2Se3)2 by Materials Project

Abstract

KBa(Fe2Se3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.94 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.98 Å. There are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.46 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.37–2.45 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Fe+2.25+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Fe+2.25+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to onemore » K1+, two equivalent Ba2+, and two equivalent Fe+2.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ba2+, and two equivalent Fe+2.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four Fe+2.25+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Fe+2.25+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1223659
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; KBa(Fe2Se3)2; Ba-Fe-K-Se
OSTI Identifier:
1732336
DOI:
https://doi.org/10.17188/1732336

Citation Formats

The Materials Project. Materials Data on KBa(Fe2Se3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732336.
The Materials Project. Materials Data on KBa(Fe2Se3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732336
The Materials Project. 2020. "Materials Data on KBa(Fe2Se3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732336. https://www.osti.gov/servlets/purl/1732336. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1732336,
title = {Materials Data on KBa(Fe2Se3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KBa(Fe2Se3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.94 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.98 Å. There are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.46 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.37–2.45 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Fe+2.25+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Fe+2.25+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, two equivalent Ba2+, and two equivalent Fe+2.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ba2+, and two equivalent Fe+2.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four Fe+2.25+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Fe+2.25+ atoms.},
doi = {10.17188/1732336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}