Materials Data on NaNpSeO6 by Materials Project

doi:10.17188/1707452

Title: Materials Data on NaNpSeO6 by Materials Project

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Abstract

NaNpSeO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one NpO7 pentagonal bipyramid, an edgeedge with one NpO7 pentagonal bipyramid, and edges with two equivalent NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.28–2.53 Å. Np7+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share a cornercorner with one NaO5 square pyramid, edges with two equivalent NpO7 pentagonal bipyramids, and an edgeedge with one NaO5 square pyramid. There are a spread of Np–O bond distances ranging from 1.79–2.57 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Np7+ and one Se4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Np7+, and one Se4+more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1180594

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; NaNpSeO6; Na-Np-O-Se

OSTI Identifier:: 1707452

DOI:: https://doi.org/10.17188/1707452

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                    The Materials Project. Materials Data on NaNpSeO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707452.

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                    The Materials Project. Materials Data on NaNpSeO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707452

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                    The Materials Project. 2019.  
"Materials Data on NaNpSeO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707452.  https://www.osti.gov/servlets/purl/1707452. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1707452,

  title        = {Materials Data on NaNpSeO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaNpSeO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one NpO7 pentagonal bipyramid, an edgeedge with one NpO7 pentagonal bipyramid, and edges with two equivalent NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.28–2.53 Å. Np7+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share a cornercorner with one NaO5 square pyramid, edges with two equivalent NpO7 pentagonal bipyramids, and an edgeedge with one NaO5 square pyramid. There are a spread of Np–O bond distances ranging from 1.79–2.57 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Np7+ and one Se4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Np7+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Np7+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ atoms.},

  doi          = {10.17188/1707452},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1707452

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