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Title: Materials Data on Ba3Fe3Se7 by Materials Project

Abstract

Ba3Fe3Se7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.23–3.85 Å. Fe+2.67+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.33–2.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ba2+ and one Fe+2.67+ atom to form distorted corner-sharing SeBa3Fe trigonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Fe+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Fe+2.67+ atoms.

Publication Date:
Other Number(s):
mp-567429
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; Ba3Fe3Se7; Ba-Fe-Se
OSTI Identifier:
1273868
DOI:
https://doi.org/10.17188/1273868

Citation Formats

The Materials Project. Materials Data on Ba3Fe3Se7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273868.
The Materials Project. Materials Data on Ba3Fe3Se7 by Materials Project. United States. doi:https://doi.org/10.17188/1273868
The Materials Project. 2020. "Materials Data on Ba3Fe3Se7 by Materials Project". United States. doi:https://doi.org/10.17188/1273868. https://www.osti.gov/servlets/purl/1273868. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1273868,
title = {Materials Data on Ba3Fe3Se7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Fe3Se7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.23–3.85 Å. Fe+2.67+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.33–2.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ba2+ and one Fe+2.67+ atom to form distorted corner-sharing SeBa3Fe trigonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Fe+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Fe+2.67+ atoms.},
doi = {10.17188/1273868},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}