DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on AsPd5 by Materials Project

Abstract

Pd5As crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded to ten Pd and two equivalent As atoms to form distorted PdAs2Pd10 cuboctahedra that share corners with seven equivalent PdAs2Pd10 cuboctahedra, edges with ten PdAsPd11 cuboctahedra, and faces with eleven PdAs2Pd10 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.77–2.96 Å. There are one shorter (2.55 Å) and one longer (2.66 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 1-coordinate geometry to nine Pd and one As atom. There are a spread of Pd–Pd bond distances ranging from 2.85–2.94 Å. The Pd–As bond length is 2.50 Å. In the third Pd site, Pd is bonded to eleven Pd and one As atom to form distorted PdAsPd11 cuboctahedra that share corners with two equivalent PdAsPd11 cuboctahedra, edges with twelve PdAs2Pd10 cuboctahedra, and faces with twelve PdAsPd11 cuboctahedra. There are one shorter (2.75 Å) and one longer (2.87 Å) Pd–Pd bond lengths. The Pd–As bond length is 2.51 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to nine Pd and two equivalentmore » As atoms. There are one shorter (2.89 Å) and two longer (2.99 Å) Pd–Pd bond lengths. Both Pd–As bond lengths are 2.52 Å. As is bonded in a 8-coordinate geometry to eight Pd atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-2512
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; AsPd5; As-Pd
OSTI Identifier:
1200507
DOI:
https://doi.org/10.17188/1200507

Citation Formats

The Materials Project. Materials Data on AsPd5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200507.
The Materials Project. Materials Data on AsPd5 by Materials Project. United States. doi:https://doi.org/10.17188/1200507
The Materials Project. 2020. "Materials Data on AsPd5 by Materials Project". United States. doi:https://doi.org/10.17188/1200507. https://www.osti.gov/servlets/purl/1200507. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1200507,
title = {Materials Data on AsPd5 by Materials Project},
author = {The Materials Project},
abstractNote = {Pd5As crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded to ten Pd and two equivalent As atoms to form distorted PdAs2Pd10 cuboctahedra that share corners with seven equivalent PdAs2Pd10 cuboctahedra, edges with ten PdAsPd11 cuboctahedra, and faces with eleven PdAs2Pd10 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.77–2.96 Å. There are one shorter (2.55 Å) and one longer (2.66 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 1-coordinate geometry to nine Pd and one As atom. There are a spread of Pd–Pd bond distances ranging from 2.85–2.94 Å. The Pd–As bond length is 2.50 Å. In the third Pd site, Pd is bonded to eleven Pd and one As atom to form distorted PdAsPd11 cuboctahedra that share corners with two equivalent PdAsPd11 cuboctahedra, edges with twelve PdAs2Pd10 cuboctahedra, and faces with twelve PdAsPd11 cuboctahedra. There are one shorter (2.75 Å) and one longer (2.87 Å) Pd–Pd bond lengths. The Pd–As bond length is 2.51 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to nine Pd and two equivalent As atoms. There are one shorter (2.89 Å) and two longer (2.99 Å) Pd–Pd bond lengths. Both Pd–As bond lengths are 2.52 Å. As is bonded in a 8-coordinate geometry to eight Pd atoms.},
doi = {10.17188/1200507},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}