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Title: Materials Data on Ba2SnSe4O5 by Materials Project

Abstract

Ba2SnSe4O5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ba2SnSe4O5 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.91 Å. Sn2+ is bonded in a single-bond geometry to one O2- atom. The Sn–O bond length is 2.09 Å. There are three inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a single-bond geometry to one O2- atom. The Se–O bond length is 1.77 Å. In the second Se1+ site, Se1+ is bonded in a single-bond geometry to one O2- atom. The Se–O bond length is 1.79 Å. In the third Se1+ site, Se1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.91 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Se1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Sn2+, and one Se1+ atom.more » In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Se1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1201423
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; Ba2SnSe4O5; Ba-O-Se-Sn
OSTI Identifier:
1705515
DOI:
https://doi.org/10.17188/1705515

Citation Formats

The Materials Project. Materials Data on Ba2SnSe4O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705515.
The Materials Project. Materials Data on Ba2SnSe4O5 by Materials Project. United States. doi:https://doi.org/10.17188/1705515
The Materials Project. 2020. "Materials Data on Ba2SnSe4O5 by Materials Project". United States. doi:https://doi.org/10.17188/1705515. https://www.osti.gov/servlets/purl/1705515. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1705515,
title = {Materials Data on Ba2SnSe4O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2SnSe4O5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ba2SnSe4O5 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.91 Å. Sn2+ is bonded in a single-bond geometry to one O2- atom. The Sn–O bond length is 2.09 Å. There are three inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a single-bond geometry to one O2- atom. The Se–O bond length is 1.77 Å. In the second Se1+ site, Se1+ is bonded in a single-bond geometry to one O2- atom. The Se–O bond length is 1.79 Å. In the third Se1+ site, Se1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.91 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Se1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Sn2+, and one Se1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Se1+ atom.},
doi = {10.17188/1705515},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}