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Title: Materials Data on Na3Np(H3O4)2 by Materials Project

Abstract

Na3Np(H3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Na3Np(H3O4)2 sheet oriented in the (0, 0, 1) direction. 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 two equivalent NpO6 octahedra and edges with two equivalent NpO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Na–O bond distances ranging from 2.34–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.54 Å. Np7+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with two equivalent NaO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Np–O bond distances ranging from 1.91–2.37 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2-more » atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. 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 rectangular see-saw-like geometry to three Na1+ and one Np7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Np7+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1197610
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; Na3Np(H3O4)2; H-Na-Np-O
OSTI Identifier:
1652508
DOI:
https://doi.org/10.17188/1652508

Citation Formats

The Materials Project. Materials Data on Na3Np(H3O4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652508.
The Materials Project. Materials Data on Na3Np(H3O4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1652508
The Materials Project. 2019. "Materials Data on Na3Np(H3O4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1652508. https://www.osti.gov/servlets/purl/1652508. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652508,
title = {Materials Data on Na3Np(H3O4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Np(H3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Na3Np(H3O4)2 sheet oriented in the (0, 0, 1) direction. 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 two equivalent NpO6 octahedra and edges with two equivalent NpO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Na–O bond distances ranging from 2.34–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.54 Å. Np7+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with two equivalent NaO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Np–O bond distances ranging from 1.91–2.37 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. 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 rectangular see-saw-like geometry to three Na1+ and one Np7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Np7+, and one H1+ atom.},
doi = {10.17188/1652508},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}