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Title: Materials Data on PAu3 by Materials Project

Abstract

Au3P is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded to eight Au1+ and four equivalent P3- atoms to form AuP4Au8 cuboctahedra that share corners with twelve equivalent AuP4Au8 cuboctahedra, edges with eight equivalent PAu12 cuboctahedra, edges with sixteen AuP4Au8 cuboctahedra, faces with four equivalent PAu12 cuboctahedra, and faces with fourteen AuP4Au8 cuboctahedra. There are four shorter (2.88 Å) and four longer (2.94 Å) Au–Au bond lengths. All Au–P bond lengths are 2.94 Å. In the second Au1+ site, Au1+ is bonded to eight equivalent Au1+ and four equivalent P3- atoms to form distorted AuP4Au8 cuboctahedra that share corners with four equivalent AuP4Au8 cuboctahedra, corners with eight equivalent PAu12 cuboctahedra, edges with twenty-four AuP4Au8 cuboctahedra, faces with six equivalent PAu12 cuboctahedra, and faces with twelve AuP4Au8 cuboctahedra. All Au–P bond lengths are 2.88 Å. P3- is bonded to twelve Au1+ atoms to form PAu12 cuboctahedra that share corners with four equivalent PAu12 cuboctahedra, corners with eight equivalent AuP4Au8 cuboctahedra, edges with eight equivalent PAu12 cuboctahedra, edges with sixteen equivalent AuP4Au8 cuboctahedra, faces with four equivalent PAu12 cuboctahedra, and facesmore » with fourteen AuP4Au8 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1186366
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; PAu3; Au-P
OSTI Identifier:
1759662
DOI:
https://doi.org/10.17188/1759662

Citation Formats

The Materials Project. Materials Data on PAu3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759662.
The Materials Project. Materials Data on PAu3 by Materials Project. United States. doi:https://doi.org/10.17188/1759662
The Materials Project. 2020. "Materials Data on PAu3 by Materials Project". United States. doi:https://doi.org/10.17188/1759662. https://www.osti.gov/servlets/purl/1759662. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759662,
title = {Materials Data on PAu3 by Materials Project},
author = {The Materials Project},
abstractNote = {Au3P is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded to eight Au1+ and four equivalent P3- atoms to form AuP4Au8 cuboctahedra that share corners with twelve equivalent AuP4Au8 cuboctahedra, edges with eight equivalent PAu12 cuboctahedra, edges with sixteen AuP4Au8 cuboctahedra, faces with four equivalent PAu12 cuboctahedra, and faces with fourteen AuP4Au8 cuboctahedra. There are four shorter (2.88 Å) and four longer (2.94 Å) Au–Au bond lengths. All Au–P bond lengths are 2.94 Å. In the second Au1+ site, Au1+ is bonded to eight equivalent Au1+ and four equivalent P3- atoms to form distorted AuP4Au8 cuboctahedra that share corners with four equivalent AuP4Au8 cuboctahedra, corners with eight equivalent PAu12 cuboctahedra, edges with twenty-four AuP4Au8 cuboctahedra, faces with six equivalent PAu12 cuboctahedra, and faces with twelve AuP4Au8 cuboctahedra. All Au–P bond lengths are 2.88 Å. P3- is bonded to twelve Au1+ atoms to form PAu12 cuboctahedra that share corners with four equivalent PAu12 cuboctahedra, corners with eight equivalent AuP4Au8 cuboctahedra, edges with eight equivalent PAu12 cuboctahedra, edges with sixteen equivalent AuP4Au8 cuboctahedra, faces with four equivalent PAu12 cuboctahedra, and faces with fourteen AuP4Au8 cuboctahedra.},
doi = {10.17188/1759662},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}