DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on NaPuF4 by Materials Project

Abstract

NaPuF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.37–2.92 Å. There are three inequivalent Pu3+ sites. In the first Pu3+ site, Pu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pu–F bond distances ranging from 2.39–2.47 Å. In the second Pu3+ site, Pu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pu–F bond distances ranging from 2.40–2.49 Å. In the third Pu3+ site, Pu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pu–F bond distances ranging from 2.40–2.47 Å. There are twelve inequivalent F1- sites. In themore » first F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of corner and edge-sharing FNa2Pu2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Pu3+ atoms. In the third F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Pu3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two Pu3+ atoms. In the sixth F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the seventh F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+ and three Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNaPu3 tetrahedra. In the ninth F1- site, F1- is bonded to one Na1+ and three Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNaPu3 tetrahedra. In the tenth F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the eleventh F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the twelfth F1- site, F1- is bonded to one Na1+ and three Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNaPu3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1221046
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; NaPuF4; F-Na-Pu
OSTI Identifier:
1757921
DOI:
https://doi.org/10.17188/1757921

Citation Formats

The Materials Project. Materials Data on NaPuF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757921.
The Materials Project. Materials Data on NaPuF4 by Materials Project. United States. doi:https://doi.org/10.17188/1757921
The Materials Project. 2020. "Materials Data on NaPuF4 by Materials Project". United States. doi:https://doi.org/10.17188/1757921. https://www.osti.gov/servlets/purl/1757921. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757921,
title = {Materials Data on NaPuF4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaPuF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.37–2.92 Å. There are three inequivalent Pu3+ sites. In the first Pu3+ site, Pu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pu–F bond distances ranging from 2.39–2.47 Å. In the second Pu3+ site, Pu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pu–F bond distances ranging from 2.40–2.49 Å. In the third Pu3+ site, Pu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pu–F bond distances ranging from 2.40–2.47 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of corner and edge-sharing FNa2Pu2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Pu3+ atoms. In the third F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Pu3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two Pu3+ atoms. In the sixth F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the seventh F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+ and three Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNaPu3 tetrahedra. In the ninth F1- site, F1- is bonded to one Na1+ and three Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNaPu3 tetrahedra. In the tenth F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the eleventh F1- site, F1- is bonded to two Na1+ and two Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pu2 tetrahedra. In the twelfth F1- site, F1- is bonded to one Na1+ and three Pu3+ atoms to form a mixture of distorted corner and edge-sharing FNaPu3 tetrahedra.},
doi = {10.17188/1757921},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}