Materials Data on ZnH4(CO3)2 by Materials Project

doi:10.17188/1200202

Title: Materials Data on ZnH4(CO3)2 by Materials Project

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Abstract

ZnH4(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four ZnH4(CO3)2 ribbons oriented in the (0, 1, 0) direction. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.14 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C3+ atom. 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 bent 120 degrees geometry to one Zn2+ and one C3+ atom.

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

Other Number(s):: mp-24714

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-H-O-Zn; ZnH4(CO3)2; crystal structure

OSTI Identifier:: 1200202

DOI:: https://doi.org/10.17188/1200202

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                    Materials Data on ZnH4(CO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200202.

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                    Materials Data on ZnH4(CO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200202

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                    2020.  
"Materials Data on ZnH4(CO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200202.  https://www.osti.gov/servlets/purl/1200202. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1200202,

  title        = {Materials Data on ZnH4(CO3)2 by Materials Project},

  
  abstractNote = {ZnH4(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four ZnH4(CO3)2 ribbons oriented in the (0, 1, 0) direction. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.14 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C3+ atom. 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 bent 120 degrees geometry to one Zn2+ and one C3+ atom.},

  doi          = {10.17188/1200202},

  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/10.17188/1200202

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