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Title: Materials Data on Rb2PuCl6 by Materials Project

Abstract

Rb2PuCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent PuCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.63–3.88 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with three equivalent PuCl6 octahedra, faces with eight RbCl12 cuboctahedra, and faces with three equivalent PuCl6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Rb–Cl bond distances ranging from 3.70–3.77 Å. Pu4+ is bonded to six Cl1- atoms to form PuCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra and faces with seven RbCl12 cuboctahedra. There are three shorter (2.59 Å) and three longer (2.60 Å) Pu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Pu4+ atom. In the second Cl1- site, Cl1- ismore » bonded in a distorted single-bond geometry to four Rb1+ and one Pu4+ atom.« less

Publication Date:
Other Number(s):
mp-29336
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; Rb2PuCl6; Cl-Pu-Rb
OSTI Identifier:
1203693
DOI:
https://doi.org/10.17188/1203693

Citation Formats

The Materials Project. Materials Data on Rb2PuCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203693.
The Materials Project. Materials Data on Rb2PuCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1203693
The Materials Project. 2020. "Materials Data on Rb2PuCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1203693. https://www.osti.gov/servlets/purl/1203693. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1203693,
title = {Materials Data on Rb2PuCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2PuCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent PuCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.63–3.88 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with three equivalent PuCl6 octahedra, faces with eight RbCl12 cuboctahedra, and faces with three equivalent PuCl6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Rb–Cl bond distances ranging from 3.70–3.77 Å. Pu4+ is bonded to six Cl1- atoms to form PuCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra and faces with seven RbCl12 cuboctahedra. There are three shorter (2.59 Å) and three longer (2.60 Å) Pu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Pu4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Pu4+ atom.},
doi = {10.17188/1203693},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}