Materials Data on ZnH4(ClO3)2 by Materials Project

doi:10.17188/1284554

Title: Materials Data on ZnH4(ClO3)2 by Materials Project

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Abstract

ZnH4(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a trigonal planar geometry to one Zn, one H, and one Cl atom. The O–Cl bond length is 1.59 Å. In the third O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. Cl is bonded in a bent 120 degrees geometry to two O atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-690650

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; ZnH4(ClO3)2; Cl-H-O-Zn

OSTI Identifier:: 1284554

DOI:: https://doi.org/10.17188/1284554

Citation Formats


                    The Materials Project. Materials Data on ZnH4(ClO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284554.

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                    The Materials Project. Materials Data on ZnH4(ClO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284554

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                    The Materials Project. 2020.  
"Materials Data on ZnH4(ClO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284554.  https://www.osti.gov/servlets/purl/1284554. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1284554,

  title        = {Materials Data on ZnH4(ClO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnH4(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a trigonal planar geometry to one Zn, one H, and one Cl atom. The O–Cl bond length is 1.59 Å. In the third O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. Cl is bonded in a bent 120 degrees geometry to two O atoms.},

  doi          = {10.17188/1284554},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1284554

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