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Title: Materials Data on BaSr3(ZrSe3)4 by Materials Project

Abstract

BaSr3(ZrSe3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.83 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.16–3.46 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.23–3.39 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.23–3.46 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.79 Å. In the second Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.78 Å. In the third Zr4+ site, Zr4+ is bonded to six Se2-more » atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.60–2.78 Å. In the fourth Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.78 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ba2+, two equivalent Sr2+, and two equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, and two equivalent Zr4+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and three Zr4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Zr4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Zr4+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Zr4+ atoms. In the ninth Se2- site, Se2- is bonded to four Sr2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Zr square pyramids. In the tenth Se2- site, Se2- is bonded to four Sr2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Zr square pyramids. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and one Zr4+ atom. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and one Zr4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1227715
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; BaSr3(ZrSe3)4; Ba-Se-Sr-Zr
OSTI Identifier:
1704954
DOI:
https://doi.org/10.17188/1704954

Citation Formats

The Materials Project. Materials Data on BaSr3(ZrSe3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1704954.
The Materials Project. Materials Data on BaSr3(ZrSe3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1704954
The Materials Project. 2020. "Materials Data on BaSr3(ZrSe3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1704954. https://www.osti.gov/servlets/purl/1704954. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1704954,
title = {Materials Data on BaSr3(ZrSe3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSr3(ZrSe3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.83 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.16–3.46 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.23–3.39 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.23–3.46 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.79 Å. In the second Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.78 Å. In the third Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.60–2.78 Å. In the fourth Zr4+ site, Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.78 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ba2+, two equivalent Sr2+, and two equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, and two equivalent Zr4+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and three Zr4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Zr4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Zr4+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Zr4+ atoms. In the ninth Se2- site, Se2- is bonded to four Sr2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Zr square pyramids. In the tenth Se2- site, Se2- is bonded to four Sr2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Zr square pyramids. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and one Zr4+ atom. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and one Zr4+ atom.},
doi = {10.17188/1704954},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}