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Title: Materials Data on Ba2SnSe3F2 by Materials Project

Abstract

Ba2SnSe3F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to one Se2- and four equivalent F1- atoms. The Ba–Se bond length is 3.57 Å. There are three shorter (2.73 Å) and one longer (2.75 Å) Ba–F bond lengths. Sn4+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.52–2.63 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sn4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Sn4+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted corner and edge-sharing FBa4 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-17805
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; Ba2SnSe3F2; Ba-F-Se-Sn
OSTI Identifier:
1192702
DOI:
https://doi.org/10.17188/1192702

Citation Formats

The Materials Project. Materials Data on Ba2SnSe3F2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192702.
The Materials Project. Materials Data on Ba2SnSe3F2 by Materials Project. United States. doi:https://doi.org/10.17188/1192702
The Materials Project. 2020. "Materials Data on Ba2SnSe3F2 by Materials Project". United States. doi:https://doi.org/10.17188/1192702. https://www.osti.gov/servlets/purl/1192702. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1192702,
title = {Materials Data on Ba2SnSe3F2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2SnSe3F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to one Se2- and four equivalent F1- atoms. The Ba–Se bond length is 3.57 Å. There are three shorter (2.73 Å) and one longer (2.75 Å) Ba–F bond lengths. Sn4+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.52–2.63 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sn4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Sn4+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted corner and edge-sharing FBa4 tetrahedra.},
doi = {10.17188/1192702},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}