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Title: Materials Data on Zr6CI12 by Materials Project

Abstract

Zr6I12C is Tungsten structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three Zr6I12C clusters. Zr+2.67+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Zr–C bond length is 2.27 Å. There are a spread of Zr–I bond distances ranging from 2.90–2.96 Å. C4- is bonded in an octahedral geometry to six equivalent Zr+2.67+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.67+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.67+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-28345
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; Zr6CI12; C-I-Zr
OSTI Identifier:
1202464
DOI:
https://doi.org/10.17188/1202464

Citation Formats

The Materials Project. Materials Data on Zr6CI12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202464.
The Materials Project. Materials Data on Zr6CI12 by Materials Project. United States. doi:https://doi.org/10.17188/1202464
The Materials Project. 2020. "Materials Data on Zr6CI12 by Materials Project". United States. doi:https://doi.org/10.17188/1202464. https://www.osti.gov/servlets/purl/1202464. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1202464,
title = {Materials Data on Zr6CI12 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr6I12C is Tungsten structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three Zr6I12C clusters. Zr+2.67+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Zr–C bond length is 2.27 Å. There are a spread of Zr–I bond distances ranging from 2.90–2.96 Å. C4- is bonded in an octahedral geometry to six equivalent Zr+2.67+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.67+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.67+ atoms.},
doi = {10.17188/1202464},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}