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Title: Materials Data on SrZrSe3 by Materials Project

Abstract

SrZrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.21–3.45 Å. 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 three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded to four equivalent Sr2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Zr square pyramids.

Authors:
Publication Date:
Other Number(s):
mp-541570
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; SrZrSe3; Se-Sr-Zr
OSTI Identifier:
1265161
DOI:
https://doi.org/10.17188/1265161

Citation Formats

The Materials Project. Materials Data on SrZrSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1265161.
The Materials Project. Materials Data on SrZrSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1265161
The Materials Project. 2020. "Materials Data on SrZrSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1265161. https://www.osti.gov/servlets/purl/1265161. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1265161,
title = {Materials Data on SrZrSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {SrZrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.21–3.45 Å. 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 three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded to four equivalent Sr2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Zr square pyramids.},
doi = {10.17188/1265161},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}