Materials Data on ZnH3CNO3 by Materials Project

doi:10.17188/1287460

Title: Materials Data on ZnH3CNO3 by Materials Project

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Abstract

Zn(NH3)(CO3) crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Zn2+ is bonded in a distorted tetrahedral geometry to one N3- and three O2- atoms. The Zn–N bond length is 2.02 Å. There is two shorter (1.97 Å) and one longer (2.02 Å) Zn–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. N3- is bonded in a distorted tetrahedral geometry to one Zn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the third O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-722315

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; ZnH3CNO3; C-H-N-O-Zn

OSTI Identifier:: 1287460

DOI:: https://doi.org/10.17188/1287460

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                    The Materials Project. Materials Data on ZnH3CNO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287460.

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                    The Materials Project. Materials Data on ZnH3CNO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287460

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                    The Materials Project. 2020.  
"Materials Data on ZnH3CNO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287460.  https://www.osti.gov/servlets/purl/1287460. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1287460,

  title        = {Materials Data on ZnH3CNO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn(NH3)(CO3) crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Zn2+ is bonded in a distorted tetrahedral geometry to one N3- and three O2- atoms. The Zn–N bond length is 2.02 Å. There is two shorter (1.97 Å) and one longer (2.02 Å) Zn–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. N3- is bonded in a distorted tetrahedral geometry to one Zn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C4+ atom.},

  doi          = {10.17188/1287460},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1287460

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