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Title: Materials Data on ZrCl4 by Materials Project

Abstract

ZrCl4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one ZrCl4 ribbon oriented in the (1, 0, 0) direction. Zr4+ is bonded to six Cl1- atoms to form distorted edge-sharing ZrCl6 octahedra. There are a spread of Zr–Cl bond distances ranging from 2.34–2.71 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr4+ atoms.

Publication Date:
Other Number(s):
mp-569175
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; ZrCl4; Cl-Zr
OSTI Identifier:
1274969
DOI:
10.17188/1274969

Citation Formats

The Materials Project. Materials Data on ZrCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274969.
The Materials Project. Materials Data on ZrCl4 by Materials Project. United States. doi:10.17188/1274969.
The Materials Project. 2020. "Materials Data on ZrCl4 by Materials Project". United States. doi:10.17188/1274969. https://www.osti.gov/servlets/purl/1274969. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1274969,
title = {Materials Data on ZrCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrCl4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one ZrCl4 ribbon oriented in the (1, 0, 0) direction. Zr4+ is bonded to six Cl1- atoms to form distorted edge-sharing ZrCl6 octahedra. There are a spread of Zr–Cl bond distances ranging from 2.34–2.71 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr4+ atoms.},
doi = {10.17188/1274969},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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