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Title: Materials Data on PaPt3 by Materials Project

Abstract

PaPt3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to twelve Pt atoms to form PaPt12 cuboctahedra that share corners with six equivalent PaPt12 cuboctahedra, corners with twelve equivalent PtPa4Pt8 cuboctahedra, edges with eighteen PtPa4Pt8 cuboctahedra, faces with eight equivalent PaPt12 cuboctahedra, and faces with twelve PtPa4Pt8 cuboctahedra. There are six shorter (2.89 Å) and six longer (3.05 Å) Pa–Pt bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Pa and eight Pt atoms to form distorted PtPa4Pt8 cuboctahedra that share corners with four equivalent PaPt12 cuboctahedra, corners with fourteen PtPa4Pt8 cuboctahedra, edges with six equivalent PaPt12 cuboctahedra, edges with twelve PtPa4Pt8 cuboctahedra, faces with four equivalent PaPt12 cuboctahedra, and faces with sixteen PtPa4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.86–3.03 Å. In the second Pt site, Pt is bonded to four equivalent Pa and eight equivalent Pt atoms to form distorted PtPa4Pt8 cuboctahedra that share corners with four equivalent PaPt12 cuboctahedra, corners with fourteen PtPa4Pt8 cuboctahedra, edges with six equivalent PaPt12 cuboctahedra, edges with twelve equivalent PtPa4Pt8 cuboctahedra, faces with four equivalent PaPt12more » cuboctahedra, and faces with sixteen PtPa4Pt8 cuboctahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-862858
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; PaPt3; Pa-Pt
OSTI Identifier:
1309673
DOI:
10.17188/1309673

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on PaPt3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1309673.
Persson, Kristin, & Project, Materials. Materials Data on PaPt3 by Materials Project. United States. doi:10.17188/1309673.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on PaPt3 by Materials Project". United States. doi:10.17188/1309673. https://www.osti.gov/servlets/purl/1309673. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1309673,
title = {Materials Data on PaPt3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {PaPt3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to twelve Pt atoms to form PaPt12 cuboctahedra that share corners with six equivalent PaPt12 cuboctahedra, corners with twelve equivalent PtPa4Pt8 cuboctahedra, edges with eighteen PtPa4Pt8 cuboctahedra, faces with eight equivalent PaPt12 cuboctahedra, and faces with twelve PtPa4Pt8 cuboctahedra. There are six shorter (2.89 Å) and six longer (3.05 Å) Pa–Pt bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Pa and eight Pt atoms to form distorted PtPa4Pt8 cuboctahedra that share corners with four equivalent PaPt12 cuboctahedra, corners with fourteen PtPa4Pt8 cuboctahedra, edges with six equivalent PaPt12 cuboctahedra, edges with twelve PtPa4Pt8 cuboctahedra, faces with four equivalent PaPt12 cuboctahedra, and faces with sixteen PtPa4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.86–3.03 Å. In the second Pt site, Pt is bonded to four equivalent Pa and eight equivalent Pt atoms to form distorted PtPa4Pt8 cuboctahedra that share corners with four equivalent PaPt12 cuboctahedra, corners with fourteen PtPa4Pt8 cuboctahedra, edges with six equivalent PaPt12 cuboctahedra, edges with twelve equivalent PtPa4Pt8 cuboctahedra, faces with four equivalent PaPt12 cuboctahedra, and faces with sixteen PtPa4Pt8 cuboctahedra.},
doi = {10.17188/1309673},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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