Materials Data on Cs3ZnH5 by Materials Project

doi:10.17188/1280345

Title: Materials Data on Cs3ZnH5 by Materials Project

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Abstract

Cs3ZnH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are two shorter (3.10 Å) and six longer (3.25 Å) Cs–H bond lengths. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.07 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Zn–H bond lengths are 1.68 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Zn2+ atom. In the second H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-643702

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; Cs3ZnH5; Cs-H-Zn

OSTI Identifier:: 1280345

DOI:: https://doi.org/10.17188/1280345

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                    The Materials Project. Materials Data on Cs3ZnH5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280345.

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                    The Materials Project. Materials Data on Cs3ZnH5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280345

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                    The Materials Project. 2020.  
"Materials Data on Cs3ZnH5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280345.  https://www.osti.gov/servlets/purl/1280345. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1280345,

  title        = {Materials Data on Cs3ZnH5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3ZnH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are two shorter (3.10 Å) and six longer (3.25 Å) Cs–H bond lengths. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.07 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Zn–H bond lengths are 1.68 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Zn2+ atom. In the second H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°.},

  doi          = {10.17188/1280345},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280345

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