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Title: Materials Data on PuMoC2 by Materials Project

Abstract

PuMoC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded to seven C4- atoms to form distorted PuC7 pentagonal bipyramids that share corners with four equivalent PuC7 pentagonal bipyramids, corners with three equivalent MoC5 trigonal bipyramids, edges with four equivalent PuC7 pentagonal bipyramids, edges with seven equivalent MoC5 trigonal bipyramids, and faces with two equivalent PuC7 pentagonal bipyramids. There are a spread of Pu–C bond distances ranging from 2.42–2.54 Å. Mo5+ is bonded to five C4- atoms to form MoC5 trigonal bipyramids that share corners with three equivalent PuC7 pentagonal bipyramids, corners with four equivalent MoC5 trigonal bipyramids, edges with seven equivalent PuC7 pentagonal bipyramids, and edges with two equivalent MoC5 trigonal bipyramids. There are a spread of Mo–C bond distances ranging from 2.10–2.23 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pu3+ and two equivalent Mo5+ atoms to form a mixture of corner, edge, and face-sharing CPu4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 12–59°. In the second C4- site, C4- is bonded to three equivalent Pu3+ and three equivalent Mo5+ atoms to form a mixture of corner, edge, and face-sharing CPu3Mo3 octahedra.more » The corner-sharing octahedra tilt angles range from 12–59°.« less

Publication Date:
Other Number(s):
mp-1209553
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; PuMoC2; C-Mo-Pu
OSTI Identifier:
1672798
DOI:
https://doi.org/10.17188/1672798

Citation Formats

The Materials Project. Materials Data on PuMoC2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672798.
The Materials Project. Materials Data on PuMoC2 by Materials Project. United States. doi:https://doi.org/10.17188/1672798
The Materials Project. 2020. "Materials Data on PuMoC2 by Materials Project". United States. doi:https://doi.org/10.17188/1672798. https://www.osti.gov/servlets/purl/1672798. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1672798,
title = {Materials Data on PuMoC2 by Materials Project},
author = {The Materials Project},
abstractNote = {PuMoC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded to seven C4- atoms to form distorted PuC7 pentagonal bipyramids that share corners with four equivalent PuC7 pentagonal bipyramids, corners with three equivalent MoC5 trigonal bipyramids, edges with four equivalent PuC7 pentagonal bipyramids, edges with seven equivalent MoC5 trigonal bipyramids, and faces with two equivalent PuC7 pentagonal bipyramids. There are a spread of Pu–C bond distances ranging from 2.42–2.54 Å. Mo5+ is bonded to five C4- atoms to form MoC5 trigonal bipyramids that share corners with three equivalent PuC7 pentagonal bipyramids, corners with four equivalent MoC5 trigonal bipyramids, edges with seven equivalent PuC7 pentagonal bipyramids, and edges with two equivalent MoC5 trigonal bipyramids. There are a spread of Mo–C bond distances ranging from 2.10–2.23 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pu3+ and two equivalent Mo5+ atoms to form a mixture of corner, edge, and face-sharing CPu4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 12–59°. In the second C4- site, C4- is bonded to three equivalent Pu3+ and three equivalent Mo5+ atoms to form a mixture of corner, edge, and face-sharing CPu3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 12–59°.},
doi = {10.17188/1672798},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}