U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-505443
- 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; Na3(FeSe2)2; Fe-Na-Se
- OSTI Identifier:
- 1262540
- DOI:
- https://doi.org/10.17188/1262540
Citation Formats
The Materials Project. Materials Data on Na3(FeSe2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262540.
The Materials Project. Materials Data on Na3(FeSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1262540
The Materials Project. 2020.
"Materials Data on Na3(FeSe2)2 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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 = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}