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Title: Materials Data on HfSCl6O by Materials Project

Abstract

HfSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HfSOCl6 clusters. Hf4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing HfCl5O octahedra. The Hf–O bond length is 2.30 Å. There are a spread of Hf–Cl bond distances ranging from 2.34–2.60 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.48 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) S–Cl bond lengths. O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+ 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 Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Hf4+ atoms. In the sixth Cl1- site, Cl1- is bondedmore » in a single-bond geometry to one S4+ atom.« less

Publication Date:
Other Number(s):
mp-557792
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; HfSCl6O; Cl-Hf-O-S
OSTI Identifier:
1270013
DOI:
https://doi.org/10.17188/1270013

Citation Formats

The Materials Project. Materials Data on HfSCl6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270013.
The Materials Project. Materials Data on HfSCl6O by Materials Project. United States. doi:https://doi.org/10.17188/1270013
The Materials Project. 2020. "Materials Data on HfSCl6O by Materials Project". United States. doi:https://doi.org/10.17188/1270013. https://www.osti.gov/servlets/purl/1270013. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270013,
title = {Materials Data on HfSCl6O by Materials Project},
author = {The Materials Project},
abstractNote = {HfSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HfSOCl6 clusters. Hf4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing HfCl5O octahedra. The Hf–O bond length is 2.30 Å. There are a spread of Hf–Cl bond distances ranging from 2.34–2.60 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.48 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) S–Cl bond lengths. O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+ 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 Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Hf4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.},
doi = {10.17188/1270013},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}