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Title: Materials Data on Na3(FeSe2)2 by Materials Project

Abstract

Na3(FeSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with eight equivalent FeSe4 tetrahedra, edges with two equivalent FeSe4 tetrahedra, and faces with two equivalent NaSe6 octahedra. There are a spread of Na–Se bond distances ranging from 2.94–3.11 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.95–3.56 Å. Fe+2.50+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent NaSe6 octahedra, an edgeedge with one NaSe6 octahedra, and edges with two equivalent FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Fe–Se bond distances ranging from 2.39–2.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Fe+2.50+ atoms. In the third Se2- site, Se2-more » is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe+2.50+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505443
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na3(FeSe2)2; Fe-Na-Se
OSTI Identifier:
1262540
DOI:
10.17188/1262540

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3(FeSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262540.
Persson, Kristin, & Project, Materials. Materials Data on Na3(FeSe2)2 by Materials Project. United States. doi:10.17188/1262540.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na3(FeSe2)2 by Materials Project". United States. doi:10.17188/1262540. https://www.osti.gov/servlets/purl/1262540. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1262540,
title = {Materials Data on Na3(FeSe2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3(FeSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with eight equivalent FeSe4 tetrahedra, edges with two equivalent FeSe4 tetrahedra, and faces with two equivalent NaSe6 octahedra. There are a spread of Na–Se bond distances ranging from 2.94–3.11 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.95–3.56 Å. Fe+2.50+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent NaSe6 octahedra, an edgeedge with one NaSe6 octahedra, and edges with two equivalent FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Fe–Se bond distances ranging from 2.39–2.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Fe+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe+2.50+ atoms.},
doi = {10.17188/1262540},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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