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Title: Materials Data on ZrSCl6O by Materials Project

Abstract

ZrSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZrSOCl6 clusters. Zr4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing ZrCl5O octahedra. The Zr–O bond length is 2.39 Å. There are a spread of Zr–Cl bond distances ranging from 2.36–2.62 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.47 Å. Both S–Cl bond lengths are 2.07 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one S4+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+more » atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554265
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; ZrSCl6O; Cl-O-S-Zr
OSTI Identifier:
1267825
DOI:
10.17188/1267825

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZrSCl6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267825.
Persson, Kristin, & Project, Materials. Materials Data on ZrSCl6O by Materials Project. United States. doi:10.17188/1267825.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZrSCl6O by Materials Project". United States. doi:10.17188/1267825. https://www.osti.gov/servlets/purl/1267825. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1267825,
title = {Materials Data on ZrSCl6O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ZrSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZrSOCl6 clusters. Zr4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing ZrCl5O octahedra. The Zr–O bond length is 2.39 Å. There are a spread of Zr–Cl bond distances ranging from 2.36–2.62 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.47 Å. Both S–Cl bond lengths are 2.07 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one S4+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.},
doi = {10.17188/1267825},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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