Materials Data on ZrSCl6O by Materials Project

doi:10.17188/1267825

Title: Materials Data on ZrSCl6O by Materials Project

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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:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-554265

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; ZrSCl6O; Cl-O-S-Zr

OSTI Identifier:: 1267825

DOI:: https://doi.org/10.17188/1267825

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                    The Materials Project. Materials Data on ZrSCl6O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267825.

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                    The Materials Project. Materials Data on ZrSCl6O by Materials Project.  United States.  doi:https://doi.org/10.17188/1267825

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                    The Materials Project. 2020.  
"Materials Data on ZrSCl6O by Materials Project".  United States.  doi:https://doi.org/10.17188/1267825.  https://www.osti.gov/servlets/purl/1267825. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1267825,

  title        = {Materials Data on ZrSCl6O by Materials Project},

  author       = {The Materials Project},

  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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DOI: https://doi.org/10.17188/1267825

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