Materials Data on NpNO5 by Materials Project

doi:10.17188/1709765

Title: Materials Data on NpNO5 by Materials Project

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Abstract

NpNO5 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one NpNO5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.78–2.67 Å. In the second Np5+ site, Np5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.78–2.45 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.40 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np5+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1180449

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; NpNO5; N-Np-O

OSTI Identifier:: 1709765

DOI:: https://doi.org/10.17188/1709765

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                    The Materials Project. Materials Data on NpNO5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1709765.

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                    The Materials Project. Materials Data on NpNO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1709765

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                    The Materials Project. 2019.  
"Materials Data on NpNO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1709765.  https://www.osti.gov/servlets/purl/1709765. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1709765,

  title        = {Materials Data on NpNO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NpNO5 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one NpNO5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.78–2.67 Å. In the second Np5+ site, Np5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.78–2.45 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.40 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np5+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Np5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Np5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Np5+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Np5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Np5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.},

  doi          = {10.17188/1709765},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1709765

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