Materials Data on ZnH8(O2F)2 by Materials Project

doi:10.17188/1286229

Title: Materials Data on ZnH8(O2F)2 by Materials Project

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Abstract

ZnH8(O2F)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Zn2+ is bonded in an octahedral geometry to four O2- and two F1- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.14 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Zn–F bond lengths. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.65 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-706616

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; ZnH8(O2F)2; F-H-O-Zn

OSTI Identifier:: 1286229

DOI:: https://doi.org/10.17188/1286229

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                    The Materials Project. Materials Data on ZnH8(O2F)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286229.

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                    The Materials Project. Materials Data on ZnH8(O2F)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286229

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                    The Materials Project. 2020.  
"Materials Data on ZnH8(O2F)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286229.  https://www.osti.gov/servlets/purl/1286229. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1286229,

  title        = {Materials Data on ZnH8(O2F)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnH8(O2F)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Zn2+ is bonded in an octahedral geometry to four O2- and two F1- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.14 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Zn–F bond lengths. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.65 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.71 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Zn2+ and three H1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zn2+ and one H1+ atom.},

  doi          = {10.17188/1286229},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1286229

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