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Title: Materials Data on Cs2ZrSe3 by Materials Project

Abstract

Cs2ZrSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.18 Å. Zr4+ is bonded to five Se2- atoms to form distorted edge-sharing ZrSe5 trigonal bipyramids. There are one shorter (2.50 Å) and four longer (2.68 Å) Zr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to six equivalent Cs1+ and one Zr4+ atom. In the second Se2- site, Se2- is bonded to four equivalent Cs1+ and two equivalent Zr4+ atoms to form a mixture of distorted face, edge, and corner-sharing SeCs4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 34–48°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-9856
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs2ZrSe3; Cs-Se-Zr
OSTI Identifier:
1316735
DOI:
10.17188/1316735

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs2ZrSe3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1316735.
Persson, Kristin, & Project, Materials. Materials Data on Cs2ZrSe3 by Materials Project. United States. doi:10.17188/1316735.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Cs2ZrSe3 by Materials Project". United States. doi:10.17188/1316735. https://www.osti.gov/servlets/purl/1316735. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1316735,
title = {Materials Data on Cs2ZrSe3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs2ZrSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.18 Å. Zr4+ is bonded to five Se2- atoms to form distorted edge-sharing ZrSe5 trigonal bipyramids. There are one shorter (2.50 Å) and four longer (2.68 Å) Zr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to six equivalent Cs1+ and one Zr4+ atom. In the second Se2- site, Se2- is bonded to four equivalent Cs1+ and two equivalent Zr4+ atoms to form a mixture of distorted face, edge, and corner-sharing SeCs4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 34–48°.},
doi = {10.17188/1316735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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