Materials Data on Zr6B(Cl3O4)6 by Materials Project

doi:10.17188/1689810

Title: Materials Data on Zr6B(Cl3O4)6 by Materials Project

Dataset

Abstract

Zr6BCl18(O2)12 crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of twenty-four hydrogen peroxide molecules and two Zr6BCl18 clusters. In each Zr6BCl18 cluster, Zr is bonded to one B and five Cl atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.52 Å. There are one shorter (2.39 Å) and four longer (2.54 Å) Zr–Cl bond lengths. B is bonded in an octahedral geometry to six equivalent Zr atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Zr atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Zr atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1203780

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; Zr6B(Cl3O4)6; B-Cl-O-Zr

OSTI Identifier:: 1689810

DOI:: https://doi.org/10.17188/1689810

Citation Formats


                    The Materials Project. Materials Data on Zr6B(Cl3O4)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1689810.

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                    The Materials Project. Materials Data on Zr6B(Cl3O4)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1689810

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                    The Materials Project. 2020.  
"Materials Data on Zr6B(Cl3O4)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1689810.  https://www.osti.gov/servlets/purl/1689810. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1689810,

  title        = {Materials Data on Zr6B(Cl3O4)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr6BCl18(O2)12 crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of twenty-four hydrogen peroxide molecules and two Zr6BCl18 clusters. In each Zr6BCl18 cluster, Zr is bonded to one B and five Cl atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.52 Å. There are one shorter (2.39 Å) and four longer (2.54 Å) Zr–Cl bond lengths. B is bonded in an octahedral geometry to six equivalent Zr atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Zr atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Zr atoms.},

  doi          = {10.17188/1689810},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1689810

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