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Title: Materials Data on Rb3(FeSe2)2 by Materials Project

Abstract

Rb3(FeSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Se2- atoms to form RbSe6 octahedra that share corners with eight equivalent FeSe4 tetrahedra, edges with two equivalent FeSe4 tetrahedra, and faces with two equivalent RbSe6 octahedra. There are a spread of Rb–Se bond distances ranging from 3.39–3.54 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.39–4.02 Å. Fe+2.50+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent RbSe6 octahedra, an edgeedge with one RbSe6 octahedra, and edges with two equivalent FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Fe–Se bond distances ranging from 2.40–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six Rb1+ and two equivalent Fe+2.50+ atoms. In the third Se2- site, Se2-more » is bonded in a 7-coordinate geometry to five Rb1+ and two equivalent Fe+2.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-541963
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; Rb3(FeSe2)2; Fe-Rb-Se
OSTI Identifier:
1266335
DOI:
https://doi.org/10.17188/1266335

Citation Formats

The Materials Project. Materials Data on Rb3(FeSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266335.
The Materials Project. Materials Data on Rb3(FeSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1266335
The Materials Project. 2020. "Materials Data on Rb3(FeSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1266335. https://www.osti.gov/servlets/purl/1266335. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1266335,
title = {Materials Data on Rb3(FeSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3(FeSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Se2- atoms to form RbSe6 octahedra that share corners with eight equivalent FeSe4 tetrahedra, edges with two equivalent FeSe4 tetrahedra, and faces with two equivalent RbSe6 octahedra. There are a spread of Rb–Se bond distances ranging from 3.39–3.54 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.39–4.02 Å. Fe+2.50+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent RbSe6 octahedra, an edgeedge with one RbSe6 octahedra, and edges with two equivalent FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Fe–Se bond distances ranging from 2.40–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six Rb1+ and two equivalent Fe+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to five Rb1+ and two equivalent Fe+2.50+ atoms.},
doi = {10.17188/1266335},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}