Materials Data on CoH14SeN5O7 by Materials Project

doi:10.17188/1698445

Title: Materials Data on CoH14SeN5O7 by Materials Project

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Abstract

CoN4H12SeO3NO3H2O crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four nitric acid molecules, four water molecules, and four CoN4H12SeO3 clusters. In each CoN4H12SeO3 cluster, Co3+ is bonded in an octahedral geometry to four N+0.20- and two equivalent O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Co–N bond length. Both Co–O bond lengths are 1.98 Å. There are three inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the third H1+ site, H1+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1199552

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; CoH14SeN5O7; Co-H-N-O-Se

OSTI Identifier:: 1698445

DOI:: https://doi.org/10.17188/1698445

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                    The Materials Project. Materials Data on CoH14SeN5O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1698445.

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                    The Materials Project. Materials Data on CoH14SeN5O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1698445

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                    The Materials Project. 2020.  
"Materials Data on CoH14SeN5O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1698445.  https://www.osti.gov/servlets/purl/1698445. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1698445,

  title        = {Materials Data on CoH14SeN5O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoN4H12SeO3NO3H2O crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four nitric acid molecules, four water molecules, and four CoN4H12SeO3 clusters. In each CoN4H12SeO3 cluster, Co3+ is bonded in an octahedral geometry to four N+0.20- and two equivalent O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Co–N bond length. Both Co–O bond lengths are 1.98 Å. There are three inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.78 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Co3+ and one Se2- atom.},

  doi          = {10.17188/1698445},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1698445

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