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Title: Materials Data on Na3Np(HO3)2 by Materials Project

Abstract

Na3Np(HO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO4 tetrahedra and edges with three equivalent NpO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–77°. There are a spread of Na–O bond distances ranging from 2.29–2.34 Å. Np7+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with eight equivalent NaO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Np–O bond distances ranging from 1.93–2.24 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Np7+ atom to form corner-sharingmore » ONa3Np tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Np7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Np7+, and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-864664
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; Na3Np(HO3)2; H-Na-Np-O
OSTI Identifier:
1310091
DOI:
https://doi.org/10.17188/1310091

Citation Formats

The Materials Project. Materials Data on Na3Np(HO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1310091.
The Materials Project. Materials Data on Na3Np(HO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1310091
The Materials Project. 2020. "Materials Data on Na3Np(HO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1310091. https://www.osti.gov/servlets/purl/1310091. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1310091,
title = {Materials Data on Na3Np(HO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Np(HO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO4 tetrahedra and edges with three equivalent NpO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–77°. There are a spread of Na–O bond distances ranging from 2.29–2.34 Å. Np7+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with eight equivalent NaO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Np–O bond distances ranging from 1.93–2.24 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Np7+ atom to form corner-sharing ONa3Np tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Np7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Np7+, and one H1+ atom.},
doi = {10.17188/1310091},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}