Materials Data on Zr(ClO4)4 by Materials Project

doi:10.17188/1742668

Title: Materials Data on Zr(ClO4)4 by Materials Project

Dataset
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Abstract

Zr(O4Cl)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Zr(O4Cl)4 clusters. Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.90–2.46 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Zr and one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. In the fifth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.55 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Cl atom. The O–Cl bond length is 1.70 Å. In the seventh Omore »« less

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1178619

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cl-O-Zr; Zr(ClO4)4; crystal structure

OSTI Identifier:: 1742668

DOI:: https://doi.org/10.17188/1742668

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                    Materials Data on Zr(ClO4)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1742668.

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                    Materials Data on Zr(ClO4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1742668

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                    2020.  
"Materials Data on Zr(ClO4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1742668.  https://www.osti.gov/servlets/purl/1742668. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1742668,

  title        = {Materials Data on Zr(ClO4)4 by Materials Project},

  
  abstractNote = {Zr(O4Cl)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Zr(O4Cl)4 clusters. Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.90–2.46 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Zr and one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. In the fifth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.55 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Cl atom. The O–Cl bond length is 1.70 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the tenth O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.86 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the twelfth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.57 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.56 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Zr and one O atom. The O–O bond length is 1.99 Å. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two O and one Cl atom. The O–Cl bond length is 1.91 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourth Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms.},

  doi          = {10.17188/1742668},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1742668

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