Materials Data on Np3Se3O13 by Materials Project

doi:10.17188/1283716

Title: Materials Data on Np3Se3O13 by Materials Project

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Abstract

Np3Se3O13 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Np+6.67+ sites. In the first Np+6.67+ site, Np+6.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Np–O bond distances ranging from 2.34–2.43 Å. In the second Np+6.67+ site, Np+6.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing NpO7 pentagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.91–2.53 Å. In the third Np+6.67+ site, Np+6.67+ is bonded to eight O2- atoms to form a mixture of distorted edge and corner-sharing NpO8 hexagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.90–2.63 Å. There are three inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. In the second Se2+ site, Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. In the third Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.more »« less

Authors:: The Materials Project

Publication Date:: Sat Feb 14 00:00:00 EST 2015

Other Number(s):: mp-680712

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; Np3Se3O13; Np-O-Se

OSTI Identifier:: 1283716

DOI:: https://doi.org/10.17188/1283716

Citation Formats


                    The Materials Project. Materials Data on Np3Se3O13 by Materials Project.  United States: N. p., 2015. 
        Web.  doi:10.17188/1283716.

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                    The Materials Project. Materials Data on Np3Se3O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283716

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                    The Materials Project. 2015.  
"Materials Data on Np3Se3O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283716.  https://www.osti.gov/servlets/purl/1283716. Pub date:Sat Feb 14 00:00:00 EST 2015

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@article{osti_1283716,

  title        = {Materials Data on Np3Se3O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Np3Se3O13 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Np+6.67+ sites. In the first Np+6.67+ site, Np+6.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Np–O bond distances ranging from 2.34–2.43 Å. In the second Np+6.67+ site, Np+6.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing NpO7 pentagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.91–2.53 Å. In the third Np+6.67+ site, Np+6.67+ is bonded to eight O2- atoms to form a mixture of distorted edge and corner-sharing NpO8 hexagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.90–2.63 Å. There are three inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. In the second Se2+ site, Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. In the third Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np+6.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Np+6.67+ and one Se2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Np+6.67+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Np+6.67+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Np+6.67+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Np+6.67+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Np+6.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np+6.67+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Np+6.67+ and one Se2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np+6.67+ and one Se2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np+6.67+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Np+6.67+ and one Se2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np+6.67+ and one Se2+ atom.},

  doi          = {10.17188/1283716},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Feb 14 00:00:00 EST 2015},

  month        = {Sat Feb 14 00:00:00 EST 2015}

}

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DOI: https://doi.org/10.17188/1283716

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