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Title: Materials Data on Ba2SnSe5 by Materials Project

Abstract

Ba2SnSe5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.58 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.35–3.59 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.58 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.61 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.58 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to ninemore » Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.78 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.81 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six Se+1.60- atoms to form edge-sharing SnSe6 octahedra. There are a spread of Sn–Se bond distances ranging from 2.63–2.95 Å. In the second Sn4+ site, Sn4+ is bonded to four Se+1.60- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.62 Å. In the third Sn4+ site, Sn4+ is bonded to four Se+1.60- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.60 Å. In the fourth Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four Se+1.60- atoms. There are a spread of Sn–Se bond distances ranging from 2.57–2.60 Å. There are twenty inequivalent Se+1.60- sites. In the first Se+1.60- site, Se+1.60- is bonded to four Ba2+ and one Sn4+ atom to form distorted edge-sharing SeBa4Sn trigonal bipyramids. In the second Se+1.60- site, Se+1.60- is bonded to four Ba2+ and one Sn4+ atom to form distorted edge-sharing SeBa4Sn trigonal bipyramids. In the third Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fifth Se+1.60- site, Se+1.60- is bonded to four Ba2+ and one Sn4+ atom to form distorted edge-sharing SeBa4Sn square pyramids. In the sixth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the seventh Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the eighth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to three Ba2+ and two Sn4+ atoms. In the ninth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Se+1.60- atom. The Se–Se bond length is 2.43 Å. In the tenth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the eleventh Se+1.60- site, Se+1.60- is bonded in a rectangular see-saw-like geometry to two Ba2+ and two Sn4+ atoms. In the twelfth Se+1.60- site, Se+1.60- is bonded in a 4-coordinate geometry to three Ba2+ and two Sn4+ atoms. In the thirteenth Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Ba2+ and two Se+1.60- atoms. There are one shorter (2.51 Å) and one longer (2.96 Å) Se–Se bond lengths. In the fourteenth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Se+1.60- atom. The Se–Se bond length is 2.42 Å. In the fifteenth Se+1.60- site, Se+1.60- is bonded in a rectangular see-saw-like geometry to two Ba2+ and two Sn4+ atoms. In the sixteenth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Se+1.60- atom. The Se–Se bond length is 2.41 Å. In the seventeenth Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Ba2+ and two Se+1.60- atoms. In the eighteenth Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Ba2+ and two Se+1.60- atoms. In the nineteenth Se+1.60- site, Se+1.60- is bonded in a 4-coordinate geometry to three Ba2+, one Sn4+, and one Se+1.60- atom. In the twentieth Se+1.60- site, Se+1.60- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Sn4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-31307
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; Ba2SnSe5; Ba-Se-Sn
OSTI Identifier:
1205578
DOI:
https://doi.org/10.17188/1205578

Citation Formats

The Materials Project. Materials Data on Ba2SnSe5 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1205578.
The Materials Project. Materials Data on Ba2SnSe5 by Materials Project. United States. doi:https://doi.org/10.17188/1205578
The Materials Project. 2016. "Materials Data on Ba2SnSe5 by Materials Project". United States. doi:https://doi.org/10.17188/1205578. https://www.osti.gov/servlets/purl/1205578. Pub date:Sun Sep 04 00:00:00 EDT 2016
@article{osti_1205578,
title = {Materials Data on Ba2SnSe5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2SnSe5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.58 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.35–3.59 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.58 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.61 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.58 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.78 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.81 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six Se+1.60- atoms to form edge-sharing SnSe6 octahedra. There are a spread of Sn–Se bond distances ranging from 2.63–2.95 Å. In the second Sn4+ site, Sn4+ is bonded to four Se+1.60- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.62 Å. In the third Sn4+ site, Sn4+ is bonded to four Se+1.60- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.60 Å. In the fourth Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four Se+1.60- atoms. There are a spread of Sn–Se bond distances ranging from 2.57–2.60 Å. There are twenty inequivalent Se+1.60- sites. In the first Se+1.60- site, Se+1.60- is bonded to four Ba2+ and one Sn4+ atom to form distorted edge-sharing SeBa4Sn trigonal bipyramids. In the second Se+1.60- site, Se+1.60- is bonded to four Ba2+ and one Sn4+ atom to form distorted edge-sharing SeBa4Sn trigonal bipyramids. In the third Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fifth Se+1.60- site, Se+1.60- is bonded to four Ba2+ and one Sn4+ atom to form distorted edge-sharing SeBa4Sn square pyramids. In the sixth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the seventh Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the eighth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to three Ba2+ and two Sn4+ atoms. In the ninth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Se+1.60- atom. The Se–Se bond length is 2.43 Å. In the tenth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the eleventh Se+1.60- site, Se+1.60- is bonded in a rectangular see-saw-like geometry to two Ba2+ and two Sn4+ atoms. In the twelfth Se+1.60- site, Se+1.60- is bonded in a 4-coordinate geometry to three Ba2+ and two Sn4+ atoms. In the thirteenth Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Ba2+ and two Se+1.60- atoms. There are one shorter (2.51 Å) and one longer (2.96 Å) Se–Se bond lengths. In the fourteenth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Se+1.60- atom. The Se–Se bond length is 2.42 Å. In the fifteenth Se+1.60- site, Se+1.60- is bonded in a rectangular see-saw-like geometry to two Ba2+ and two Sn4+ atoms. In the sixteenth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Se+1.60- atom. The Se–Se bond length is 2.41 Å. In the seventeenth Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Ba2+ and two Se+1.60- atoms. In the eighteenth Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Ba2+ and two Se+1.60- atoms. In the nineteenth Se+1.60- site, Se+1.60- is bonded in a 4-coordinate geometry to three Ba2+, one Sn4+, and one Se+1.60- atom. In the twentieth Se+1.60- site, Se+1.60- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Sn4+ atom.},
doi = {10.17188/1205578},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {9}
}