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Title: Materials Data on Np3Se3O13 by Materials Project

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 » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-680712
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Np3Se3O13; Np-O-Se
OSTI Identifier:
1283716
DOI:
10.17188/1283716

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Np3Se3O13 by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1283716.
Persson, Kristin, & Project, Materials. Materials Data on Np3Se3O13 by Materials Project. United States. doi:10.17188/1283716.
Persson, Kristin, and Project, Materials. 2015. "Materials Data on Np3Se3O13 by Materials Project". United States. doi:10.17188/1283716. https://www.osti.gov/servlets/purl/1283716. Pub date:Sat Feb 14 00:00:00 EST 2015
@article{osti_1283716,
title = {Materials Data on Np3Se3O13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
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 = {2015},
month = {2}
}

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