Materials Data on ScH7(NO5)2 by Materials Project

doi:10.17188/1700331

Title: Materials Data on ScH7(NO5)2 by Materials Project

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Abstract

ScNH7O7NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and one ScNH7O7 cluster. In the ScNH7O7 cluster, Sc3+ is bonded to seven O2- atoms to form edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.06–2.33 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are seven 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 0.98 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth 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 sixthmore »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1196144

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; H-N-O-Sc; ScH7(NO5)2; crystal structure

OSTI Identifier:: 1700331

DOI:: https://doi.org/10.17188/1700331

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                    Materials Data on ScH7(NO5)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1700331.

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                    Materials Data on ScH7(NO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1700331

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                    2019.  
"Materials Data on ScH7(NO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1700331.  https://www.osti.gov/servlets/purl/1700331. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1700331,

  title        = {Materials Data on ScH7(NO5)2 by Materials Project},

  
  abstractNote = {ScNH7O7NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and one ScNH7O7 cluster. In the ScNH7O7 cluster, Sc3+ is bonded to seven O2- atoms to form edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.06–2.33 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are seven 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 0.98 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth 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 sixth 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 seventh 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one H1+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Sc3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Sc3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two H1+ atoms.},

  doi          = {10.17188/1700331},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1700331

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