DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba4SiSb2Se11 by Materials Project

Abstract

Ba4SiSb2Se11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to ten Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.35–3.91 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share an edgeedge with one SbSe5 square pyramid. There are a spread of Si–Se bond distances ranging from 2.28–2.30 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.61–3.20 Å. In the second Sb5+ site, Sb5+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share an edgeedge with one SiSe4 tetrahedra. There are a spread of Sb–Se bond distances ranging from 2.58–3.17 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalentmore » Ba2+, one Sb5+, and two equivalent Se2- atoms. There are one shorter (2.44 Å) and one longer (3.39 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded to four equivalent Ba2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing SeBa4Sb square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two Sb5+ atoms. In the fourth Se2- site, Se2- is bonded to four equivalent Ba2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing SeBa4Sb square pyramids. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Ba2+, one Si4+, one Sb5+, and one Se2- atom. The Se–Se bond length is 3.39 Å. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Si4+ atom to form distorted SeBa4Si square pyramids that share corners with four SeBa4Sb square pyramids, edges with three SeBa4Sb square pyramids, and a faceface with one SeBa4Si square pyramid. In the seventh Se2- site, Se2- is bonded to four equivalent Ba2+ and one Si4+ atom to form a mixture of distorted edge and face-sharing SeBa4Si square pyramids. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Se2- atom. The Se–Se bond length is 2.41 Å. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and five Se2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1196887
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; Ba4SiSb2Se11; Ba-Sb-Se-Si
OSTI Identifier:
1738713
DOI:
https://doi.org/10.17188/1738713

Citation Formats

The Materials Project. Materials Data on Ba4SiSb2Se11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738713.
The Materials Project. Materials Data on Ba4SiSb2Se11 by Materials Project. United States. doi:https://doi.org/10.17188/1738713
The Materials Project. 2020. "Materials Data on Ba4SiSb2Se11 by Materials Project". United States. doi:https://doi.org/10.17188/1738713. https://www.osti.gov/servlets/purl/1738713. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738713,
title = {Materials Data on Ba4SiSb2Se11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4SiSb2Se11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to ten Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.35–3.91 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share an edgeedge with one SbSe5 square pyramid. There are a spread of Si–Se bond distances ranging from 2.28–2.30 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.61–3.20 Å. In the second Sb5+ site, Sb5+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share an edgeedge with one SiSe4 tetrahedra. There are a spread of Sb–Se bond distances ranging from 2.58–3.17 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Sb5+, and two equivalent Se2- atoms. There are one shorter (2.44 Å) and one longer (3.39 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded to four equivalent Ba2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing SeBa4Sb square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two Sb5+ atoms. In the fourth Se2- site, Se2- is bonded to four equivalent Ba2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing SeBa4Sb square pyramids. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Ba2+, one Si4+, one Sb5+, and one Se2- atom. The Se–Se bond length is 3.39 Å. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Si4+ atom to form distorted SeBa4Si square pyramids that share corners with four SeBa4Sb square pyramids, edges with three SeBa4Sb square pyramids, and a faceface with one SeBa4Si square pyramid. In the seventh Se2- site, Se2- is bonded to four equivalent Ba2+ and one Si4+ atom to form a mixture of distorted edge and face-sharing SeBa4Si square pyramids. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Se2- atom. The Se–Se bond length is 2.41 Å. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and five Se2- atoms.},
doi = {10.17188/1738713},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}