Materials Data on HfSCl6O by Materials Project

doi:10.17188/1270013

Title: Materials Data on HfSCl6O by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-557792

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; HfSCl6O; Cl-Hf-O-S

OSTI Identifier:: 1270013

DOI:: https://doi.org/10.17188/1270013

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                    The Materials Project. Materials Data on HfSCl6O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270013.

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                    The Materials Project. Materials Data on HfSCl6O by Materials Project.  United States.  doi:https://doi.org/10.17188/1270013

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1270013

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