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Title: Materials Data on PuP2CO7 by Materials Project

Abstract

PuCP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Pu6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pu–O bond distances ranging from 1.82–2.39 Å. C2- is bonded in a bent 150 degrees geometry to two P5+ atoms. There is one shorter (1.75 Å) and one longer (1.76 Å) C–P bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is two shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Pu6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pu6+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu6+ andmore » one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pu6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Pu6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Pu6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pu6+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1219882
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; PuP2CO7; C-O-P-Pu
OSTI Identifier:
1705759
DOI:
https://doi.org/10.17188/1705759

Citation Formats

The Materials Project. Materials Data on PuP2CO7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705759.
The Materials Project. Materials Data on PuP2CO7 by Materials Project. United States. doi:https://doi.org/10.17188/1705759
The Materials Project. 2019. "Materials Data on PuP2CO7 by Materials Project". United States. doi:https://doi.org/10.17188/1705759. https://www.osti.gov/servlets/purl/1705759. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1705759,
title = {Materials Data on PuP2CO7 by Materials Project},
author = {The Materials Project},
abstractNote = {PuCP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Pu6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pu–O bond distances ranging from 1.82–2.39 Å. C2- is bonded in a bent 150 degrees geometry to two P5+ atoms. There is one shorter (1.75 Å) and one longer (1.76 Å) C–P bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is two shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Pu6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pu6+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pu6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Pu6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Pu6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pu6+ and one P5+ atom.},
doi = {10.17188/1705759},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}