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Title: Materials Data on Pu2Si4Mo3 by Materials Project

Abstract

Pu2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu3+ is bonded to seven Si4- atoms to form distorted PuSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent PuSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent PuSi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent PuSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Pu–Si bond distances ranging from 2.76–2.91 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent PuSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent PuSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–Si bond distances ranging from 2.64–2.66 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that sharemore » corners with three equivalent MoSi6 octahedra, corners with five equivalent PuSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent PuSi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent PuSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Mo–Si bond distances ranging from 2.53–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Pu3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Pu3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.49 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1105772
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; Pu2Si4Mo3; Mo-Pu-Si
OSTI Identifier:
1731938
DOI:
https://doi.org/10.17188/1731938

Citation Formats

The Materials Project. Materials Data on Pu2Si4Mo3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731938.
The Materials Project. Materials Data on Pu2Si4Mo3 by Materials Project. United States. doi:https://doi.org/10.17188/1731938
The Materials Project. 2020. "Materials Data on Pu2Si4Mo3 by Materials Project". United States. doi:https://doi.org/10.17188/1731938. https://www.osti.gov/servlets/purl/1731938. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1731938,
title = {Materials Data on Pu2Si4Mo3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pu2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu3+ is bonded to seven Si4- atoms to form distorted PuSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent PuSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent PuSi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent PuSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Pu–Si bond distances ranging from 2.76–2.91 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent PuSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent PuSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–Si bond distances ranging from 2.64–2.66 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent PuSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent PuSi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent PuSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Mo–Si bond distances ranging from 2.53–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Pu3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Pu3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.49 Å.},
doi = {10.17188/1731938},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}