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Title: Materials Data on NpAgSeO5 by Materials Project

Abstract

NpAgSeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Np5+ sites. In the first 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 1.88–2.54 Å. 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 1.89–2.48 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–3.11 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread ofmore » Se–O bond distances ranging from 1.73–1.76 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Np5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Np5+, two Ag1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Np5+, two Ag1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Np5+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Np5+, two equivalent Ag1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Np5+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Np5+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Np5+, two Ag1+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Np5+, three Ag1+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554763
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; NpAgSeO5; Ag-Np-O-Se
OSTI Identifier:
1268088
DOI:
10.17188/1268088

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NpAgSeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268088.
Persson, Kristin, & Project, Materials. Materials Data on NpAgSeO5 by Materials Project. United States. doi:10.17188/1268088.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NpAgSeO5 by Materials Project". United States. doi:10.17188/1268088. https://www.osti.gov/servlets/purl/1268088. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1268088,
title = {Materials Data on NpAgSeO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NpAgSeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Np5+ sites. In the first 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 1.88–2.54 Å. 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 1.89–2.48 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–3.11 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Np5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Np5+, two Ag1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Np5+, two Ag1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Np5+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Np5+, two equivalent Ag1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Np5+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Np5+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Np5+, two Ag1+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Np5+, three Ag1+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np5+ atoms.},
doi = {10.17188/1268088},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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