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Title: Materials Data on Cs3PuH8O9 by Materials Project

Abstract

Cs3Pu(H3O4)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Cs3Pu(H3O4)2 framework. In the Cs3Pu(H3O4)2 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (3.10 Å) and one longer (3.15 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are two shorter (3.25 Å) and two longer (3.27 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.08–3.46 Å. Pu7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pu–O bond distances ranging from 1.89–2.42 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to onemore » Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Pu7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Pu7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pu7+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1201983
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; Cs3PuH8O9; Cs-H-O-Pu
OSTI Identifier:
1677266
DOI:
https://doi.org/10.17188/1677266

Citation Formats

The Materials Project. Materials Data on Cs3PuH8O9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677266.
The Materials Project. Materials Data on Cs3PuH8O9 by Materials Project. United States. doi:https://doi.org/10.17188/1677266
The Materials Project. 2019. "Materials Data on Cs3PuH8O9 by Materials Project". United States. doi:https://doi.org/10.17188/1677266. https://www.osti.gov/servlets/purl/1677266. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1677266,
title = {Materials Data on Cs3PuH8O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Pu(H3O4)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Cs3Pu(H3O4)2 framework. In the Cs3Pu(H3O4)2 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (3.10 Å) and one longer (3.15 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are two shorter (3.25 Å) and two longer (3.27 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.08–3.46 Å. Pu7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pu–O bond distances ranging from 1.89–2.42 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Pu7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Pu7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pu7+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms.},
doi = {10.17188/1677266},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}