Materials Data on Zn4SO14 by Materials Project

doi:10.17188/1681008

Title: Materials Data on Zn4SO14 by Materials Project

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Abstract

(Zn4O9)2(SO4)2O2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one oxygen molecule; two sulfuric acid molecules; and one Zn4O9 sheet oriented in the (0, 0, 1) direction. In the Zn4O9 sheet, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted octahedral geometry to six O atoms. There are three shorter (1.98 Å) and three longer (2.05 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.09 Å. There are three 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 trigonal non-coplanar geometry to three equivalent Zn atoms. In the third O site, O is bonded in a single-bond geometry to one Zn atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1207877

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; Zn4SO14; O-S-Zn

OSTI Identifier:: 1681008

DOI:: https://doi.org/10.17188/1681008

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                    The Materials Project. Materials Data on Zn4SO14 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1681008.

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                    The Materials Project. Materials Data on Zn4SO14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681008

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                    The Materials Project. 2019.  
"Materials Data on Zn4SO14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681008.  https://www.osti.gov/servlets/purl/1681008. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1681008,

  title        = {Materials Data on Zn4SO14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Zn4O9)2(SO4)2O2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one oxygen molecule; two sulfuric acid molecules; and one Zn4O9 sheet oriented in the (0, 0, 1) direction. In the Zn4O9 sheet, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted octahedral geometry to six O atoms. There are three shorter (1.98 Å) and three longer (2.05 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.09 Å. There are three 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 trigonal non-coplanar geometry to three equivalent Zn atoms. In the third O site, O is bonded in a single-bond geometry to one Zn atom.},

  doi          = {10.17188/1681008},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1681008

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