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Title: Materials Data on Na6FeSe4 by Materials Project

Abstract

Na6FeSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Se2- atoms to form distorted NaSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with eight equivalent NaSe4 tetrahedra, and an edgeedge with one FeSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.88–3.03 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 2.97–3.58 Å. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent NaSe4 tetrahedra and edges with three equivalent NaSe4 tetrahedra. All Fe–Se bond lengths are 2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to nine Na1+ and one Fe2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Na1+ and one Fe2+ atom.

Publication Date:
Other Number(s):
mp-15071
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; Na6FeSe4; Fe-Na-Se
OSTI Identifier:
1191012
DOI:
10.17188/1191012

Citation Formats

The Materials Project. Materials Data on Na6FeSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191012.
The Materials Project. Materials Data on Na6FeSe4 by Materials Project. United States. doi:10.17188/1191012.
The Materials Project. 2020. "Materials Data on Na6FeSe4 by Materials Project". United States. doi:10.17188/1191012. https://www.osti.gov/servlets/purl/1191012. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1191012,
title = {Materials Data on Na6FeSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na6FeSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Se2- atoms to form distorted NaSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with eight equivalent NaSe4 tetrahedra, and an edgeedge with one FeSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.88–3.03 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 2.97–3.58 Å. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent NaSe4 tetrahedra and edges with three equivalent NaSe4 tetrahedra. All Fe–Se bond lengths are 2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to nine Na1+ and one Fe2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Na1+ and one Fe2+ atom.},
doi = {10.17188/1191012},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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