Materials Data on Zn5Cl2O9 by Materials Project

doi:10.17188/1748530

Title: Materials Data on Zn5Cl2O9 by Materials Project

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Abstract

(Zn5(O4Cl)2)2O2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three water molecules and three Zn5(O4Cl)2 sheets oriented in the (0, 0, 1) direction. In each Zn5(O4Cl)2 sheet, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnClO3 tetrahedra and edges with four equivalent ZnO6 octahedra. There are four shorter (2.03 Å) and two longer (2.06 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to three equivalent O and one Cl atom to form corner-sharing ZnClO3 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–O bond lengths are 1.96 Å. The Zn–Cl bond length is 2.23 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zn atoms. Cl is bonded in a single-bond geometry to one Zn atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1188863

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; Zn5Cl2O9; Cl-O-Zn

OSTI Identifier:: 1748530

DOI:: https://doi.org/10.17188/1748530

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                    The Materials Project. Materials Data on Zn5Cl2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748530.

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                    The Materials Project. Materials Data on Zn5Cl2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748530

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                    The Materials Project. 2020.  
"Materials Data on Zn5Cl2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748530.  https://www.osti.gov/servlets/purl/1748530. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1748530,

  title        = {Materials Data on Zn5Cl2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Zn5(O4Cl)2)2O2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three water molecules and three Zn5(O4Cl)2 sheets oriented in the (0, 0, 1) direction. In each Zn5(O4Cl)2 sheet, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnClO3 tetrahedra and edges with four equivalent ZnO6 octahedra. There are four shorter (2.03 Å) and two longer (2.06 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to three equivalent O and one Cl atom to form corner-sharing ZnClO3 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–O bond lengths are 1.96 Å. The Zn–Cl bond length is 2.23 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zn atoms. Cl is bonded in a single-bond geometry to one Zn atom.},

  doi          = {10.17188/1748530},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1748530

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