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Title: Materials Data on RbZr6CI14 by Materials Project

Abstract

RbZr6CI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a distorted cuboctahedral geometry to twelve I1- atoms. There are a spread of Rb–I bond distances ranging from 3.90–4.38 Å. There are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Zr–C bond length is 2.26 Å. There are two shorter (2.89 Å) and two longer (2.90 Å) Zr–I bond lengths. In the second 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 2.89–3.29 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 2-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Zr+2.83+ atoms. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.83+ atoms. In the fourth I1-more » site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Zr+2.83+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms.« less

Publication Date:
Other Number(s):
mp-1209204
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; RbZr6CI14; C-I-Rb-Zr
OSTI Identifier:
1753096
DOI:
https://doi.org/10.17188/1753096

Citation Formats

The Materials Project. Materials Data on RbZr6CI14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753096.
The Materials Project. Materials Data on RbZr6CI14 by Materials Project. United States. doi:https://doi.org/10.17188/1753096
The Materials Project. 2020. "Materials Data on RbZr6CI14 by Materials Project". United States. doi:https://doi.org/10.17188/1753096. https://www.osti.gov/servlets/purl/1753096. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1753096,
title = {Materials Data on RbZr6CI14 by Materials Project},
author = {The Materials Project},
abstractNote = {RbZr6CI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a distorted cuboctahedral geometry to twelve I1- atoms. There are a spread of Rb–I bond distances ranging from 3.90–4.38 Å. There are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Zr–C bond length is 2.26 Å. There are two shorter (2.89 Å) and two longer (2.90 Å) Zr–I bond lengths. In the second 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 2.89–3.29 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 2-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Zr+2.83+ atoms. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.83+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Zr+2.83+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms.},
doi = {10.17188/1753096},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}