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Title: Materials Data on Ba2FeSe3 by Materials Project

Abstract

Ba2FeSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with four equivalent BaSe7 pentagonal bipyramids, corners with three equivalent FeSe4 tetrahedra, edges with eight BaSe7 pentagonal bipyramids, edges with three equivalent FeSe4 tetrahedra, and faces with two equivalent BaSe7 pentagonal bipyramids. There are a spread of Ba–Se bond distances ranging from 3.36–3.42 Å. In the second Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with six BaSe7 pentagonal bipyramids, a cornercorner with one FeSe4 tetrahedra, edges with ten BaSe7 pentagonal bipyramids, and edges with four equivalent FeSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.29–3.38 Å. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four BaSe7 pentagonal bipyramids, corners with two equivalent FeSe4 tetrahedra, and edges with seven BaSe7 pentagonal bipyramids. There are a spread of Fe–Se bond distances ranging from 2.43–2.54 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in amore » 6-coordinate geometry to five Ba2+ and one Fe2+ atom. In the second Se2- site, Se2- is bonded to five Ba2+ and one Fe2+ atom to form distorted SeBa5Fe octahedra that share corners with two equivalent SeBa4Fe2 pentagonal pyramids, edges with four equivalent SeBa5Fe octahedra, and edges with five equivalent SeBa4Fe2 pentagonal pyramids. In the third Se2- site, Se2- is bonded to four Ba2+ and two equivalent Fe2+ atoms to form distorted SeBa4Fe2 pentagonal pyramids that share corners with two equivalent SeBa5Fe octahedra, corners with two equivalent SeBa4Fe2 pentagonal pyramids, edges with five equivalent SeBa5Fe octahedra, and edges with two equivalent SeBa4Fe2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 16°.« less

Publication Date:
Other Number(s):
mp-1191973
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; Ba2FeSe3; Ba-Fe-Se
OSTI Identifier:
1746843
DOI:
https://doi.org/10.17188/1746843

Citation Formats

The Materials Project. Materials Data on Ba2FeSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746843.
The Materials Project. Materials Data on Ba2FeSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1746843
The Materials Project. 2020. "Materials Data on Ba2FeSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1746843. https://www.osti.gov/servlets/purl/1746843. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1746843,
title = {Materials Data on Ba2FeSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2FeSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with four equivalent BaSe7 pentagonal bipyramids, corners with three equivalent FeSe4 tetrahedra, edges with eight BaSe7 pentagonal bipyramids, edges with three equivalent FeSe4 tetrahedra, and faces with two equivalent BaSe7 pentagonal bipyramids. There are a spread of Ba–Se bond distances ranging from 3.36–3.42 Å. In the second Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with six BaSe7 pentagonal bipyramids, a cornercorner with one FeSe4 tetrahedra, edges with ten BaSe7 pentagonal bipyramids, and edges with four equivalent FeSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.29–3.38 Å. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four BaSe7 pentagonal bipyramids, corners with two equivalent FeSe4 tetrahedra, and edges with seven BaSe7 pentagonal bipyramids. There are a spread of Fe–Se bond distances ranging from 2.43–2.54 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe2+ atom. In the second Se2- site, Se2- is bonded to five Ba2+ and one Fe2+ atom to form distorted SeBa5Fe octahedra that share corners with two equivalent SeBa4Fe2 pentagonal pyramids, edges with four equivalent SeBa5Fe octahedra, and edges with five equivalent SeBa4Fe2 pentagonal pyramids. In the third Se2- site, Se2- is bonded to four Ba2+ and two equivalent Fe2+ atoms to form distorted SeBa4Fe2 pentagonal pyramids that share corners with two equivalent SeBa5Fe octahedra, corners with two equivalent SeBa4Fe2 pentagonal pyramids, edges with five equivalent SeBa5Fe octahedra, and edges with two equivalent SeBa4Fe2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 16°.},
doi = {10.17188/1746843},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}