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Title: Materials Data on CsZr6CI14 by Materials Project

Abstract

CsZr6I14C crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form distorted CsI12 cuboctahedra that share edges with four equivalent ZrCI4 square pyramids. There are a spread of Cs–I bond distances ranging from 3.95–4.50 Å. There are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded in a 6-coordinate geometry to one C4- and five I1- atoms. The Zr–C bond length is 2.36 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.29 Å. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one C4- and four I1- atoms to form distorted ZrCI4 square pyramids that share a cornercorner with one ZrCI4 square pyramid and edges with two equivalent CsI12 cuboctahedra. The Zr–C bond length is 2.26 Å. All Zr–I bond lengths are 2.89 Å. C4- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two Zr+2.83+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+2.83+ atoms. In the third I1- site,more » I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.83+ atoms. In the fourth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+2.83+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.83+ atoms.« less

Publication Date:
Other Number(s):
mp-582176
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; CsZr6CI14; C-Cs-I-Zr
OSTI Identifier:
1276955
DOI:
https://doi.org/10.17188/1276955

Citation Formats

The Materials Project. Materials Data on CsZr6CI14 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1276955.
The Materials Project. Materials Data on CsZr6CI14 by Materials Project. United States. doi:https://doi.org/10.17188/1276955
The Materials Project. 2017. "Materials Data on CsZr6CI14 by Materials Project". United States. doi:https://doi.org/10.17188/1276955. https://www.osti.gov/servlets/purl/1276955. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1276955,
title = {Materials Data on CsZr6CI14 by Materials Project},
author = {The Materials Project},
abstractNote = {CsZr6I14C crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form distorted CsI12 cuboctahedra that share edges with four equivalent ZrCI4 square pyramids. There are a spread of Cs–I bond distances ranging from 3.95–4.50 Å. There are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded in a 6-coordinate geometry to one C4- and five I1- atoms. The Zr–C bond length is 2.36 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.29 Å. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one C4- and four I1- atoms to form distorted ZrCI4 square pyramids that share a cornercorner with one ZrCI4 square pyramid and edges with two equivalent CsI12 cuboctahedra. The Zr–C bond length is 2.26 Å. All Zr–I bond lengths are 2.89 Å. C4- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two Zr+2.83+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+2.83+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.83+ atoms. In the fourth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+2.83+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.83+ atoms.},
doi = {10.17188/1276955},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}