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Title: Materials Data on K3Pu(H3O4)2 by Materials Project

Abstract

K3Pu(H3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.93 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are two shorter (2.81 Å) and two longer (2.86 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. Pu7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pu–O bond distances ranging from 1.88–2.28 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 K1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond lengthmore » is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Pu7+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pu7+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Pu7+, and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-554651
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; K3Pu(H3O4)2; H-K-O-Pu
OSTI Identifier:
1268022
DOI:
https://doi.org/10.17188/1268022

Citation Formats

The Materials Project. Materials Data on K3Pu(H3O4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268022.
The Materials Project. Materials Data on K3Pu(H3O4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1268022
The Materials Project. 2020. "Materials Data on K3Pu(H3O4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1268022. https://www.osti.gov/servlets/purl/1268022. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1268022,
title = {Materials Data on K3Pu(H3O4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Pu(H3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.93 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are two shorter (2.81 Å) and two longer (2.86 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. Pu7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pu–O bond distances ranging from 1.88–2.28 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 K1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Pu7+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pu7+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Pu7+, and one H1+ atom.},
doi = {10.17188/1268022},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}