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Title: Materials Data on PuP2H2CO6 by Materials Project

Abstract

PuCP2H2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pu4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.28–2.56 Å. C4- is bonded in a distorted tetrahedral geometry to two equivalent P5+ and two H1+ atoms. Both C–P bond lengths are 1.81 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded to one C4- and three O2- atoms to form distorted corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pu4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pu4+ and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1191555
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; PuP2H2CO6; C-H-O-P-Pu
OSTI Identifier:
1681038
DOI:
https://doi.org/10.17188/1681038

Citation Formats

The Materials Project. Materials Data on PuP2H2CO6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681038.
The Materials Project. Materials Data on PuP2H2CO6 by Materials Project. United States. doi:https://doi.org/10.17188/1681038
The Materials Project. 2019. "Materials Data on PuP2H2CO6 by Materials Project". United States. doi:https://doi.org/10.17188/1681038. https://www.osti.gov/servlets/purl/1681038. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1681038,
title = {Materials Data on PuP2H2CO6 by Materials Project},
author = {The Materials Project},
abstractNote = {PuCP2H2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pu4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.28–2.56 Å. C4- is bonded in a distorted tetrahedral geometry to two equivalent P5+ and two H1+ atoms. Both C–P bond lengths are 1.81 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded to one C4- and three O2- atoms to form distorted corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pu4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pu4+ and one P5+ atom.},
doi = {10.17188/1681038},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}