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Title: Materials Data on Pu2ReB6 by Materials Project

Abstract

Pu2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pu+4.50+ sites. In the first Pu+4.50+ site, Pu+4.50+ is bonded in a 2-coordinate geometry to fourteen B2- atoms. There are a spread of Pu–B bond distances ranging from 2.65–2.79 Å. In the second Pu+4.50+ site, Pu+4.50+ is bonded in a 12-coordinate geometry to twelve B2- atoms. There are a spread of Pu–B bond distances ranging from 2.63–2.70 Å. Re3+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.36–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 8-coordinate geometry to six Pu+4.50+ and two B2- atoms. There is one shorter (1.71 Å) and one longer (1.72 Å) B–B bond length. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Pu+4.50+, two equivalent Re3+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.79–1.83 Å. In the third B2- site, B2- is bonded in a 3-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms. The B–B bond length is 1.80 Å.more » In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms. There is one shorter (1.76 Å) and one longer (1.84 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 3-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms.« less

Publication Date:
Other Number(s):
mp-1201365
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; Pu2ReB6; B-Pu-Re
OSTI Identifier:
1726874
DOI:
https://doi.org/10.17188/1726874

Citation Formats

The Materials Project. Materials Data on Pu2ReB6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726874.
The Materials Project. Materials Data on Pu2ReB6 by Materials Project. United States. doi:https://doi.org/10.17188/1726874
The Materials Project. 2020. "Materials Data on Pu2ReB6 by Materials Project". United States. doi:https://doi.org/10.17188/1726874. https://www.osti.gov/servlets/purl/1726874. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1726874,
title = {Materials Data on Pu2ReB6 by Materials Project},
author = {The Materials Project},
abstractNote = {Pu2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pu+4.50+ sites. In the first Pu+4.50+ site, Pu+4.50+ is bonded in a 2-coordinate geometry to fourteen B2- atoms. There are a spread of Pu–B bond distances ranging from 2.65–2.79 Å. In the second Pu+4.50+ site, Pu+4.50+ is bonded in a 12-coordinate geometry to twelve B2- atoms. There are a spread of Pu–B bond distances ranging from 2.63–2.70 Å. Re3+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.36–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 8-coordinate geometry to six Pu+4.50+ and two B2- atoms. There is one shorter (1.71 Å) and one longer (1.72 Å) B–B bond length. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Pu+4.50+, two equivalent Re3+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.79–1.83 Å. In the third B2- site, B2- is bonded in a 3-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms. The B–B bond length is 1.80 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms. There is one shorter (1.76 Å) and one longer (1.84 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 3-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms.},
doi = {10.17188/1726874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}