Materials Data on NpH4ClO4 by Materials Project

doi:10.17188/1654797

Title: Materials Data on NpH4ClO4 by Materials Project

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Abstract

NpH4O4Cl crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Np–O bond distances ranging from 1.87–2.50 Å. There are one shorter (2.78 Å) and one longer (3.00 Å) Np–Cl bond lengths. In the second Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted corner-sharing NpO7 pentagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.87–2.58 Å. There are eight 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1195494

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; NpH4ClO4; Cl-H-Np-O

OSTI Identifier:: 1654797

DOI:: https://doi.org/10.17188/1654797

Citation Formats


                    The Materials Project. Materials Data on NpH4ClO4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1654797.

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                    The Materials Project. Materials Data on NpH4ClO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654797

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                    The Materials Project. 2019.  
"Materials Data on NpH4ClO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654797.  https://www.osti.gov/servlets/purl/1654797. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1654797,

  title        = {Materials Data on NpH4ClO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NpH4O4Cl crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Np–O bond distances ranging from 1.87–2.50 Å. There are one shorter (2.78 Å) and one longer (3.00 Å) Np–Cl bond lengths. In the second Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted corner-sharing NpO7 pentagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.87–2.58 Å. There are eight 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Np5+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Np5+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Np5+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Np5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Np5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Np5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Np5+ atom.},

  doi          = {10.17188/1654797},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1654797

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