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Title: Materials Data on As4Pd5Pb by Materials Project

Abstract

Pd5PbAs4 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to one Pb2+ and five As3- atoms to form distorted PdAs5Pb octahedra that share corners with nine PdAs4Pb2 octahedra, edges with three PdAs5Pb octahedra, and faces with two PdAs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. The Pd–Pb bond length is 2.90 Å. There are a spread of Pd–As bond distances ranging from 2.56–2.94 Å. In the second Pd2+ site, Pd2+ is bonded to two Pb2+ and four As3- atoms to form a mixture of edge, face, and corner-sharing PdAs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are one shorter (2.74 Å) and one longer (2.78 Å) Pd–Pb bond lengths. There are a spread of Pd–As bond distances ranging from 2.54–2.69 Å. In the third Pd2+ site, Pd2+ is bonded to one Pb2+ and five As3- atoms to form PdAs5Pb octahedra that share corners with ten PdAs4Pb2 octahedra, edges with three PdAs5Pb octahedra, and a faceface with one PdAs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. The Pd–Pb bond lengthmore » is 2.90 Å. There are a spread of Pd–As bond distances ranging from 2.58–2.82 Å. In the fourth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to one Pb2+ and five As3- atoms. The Pd–Pb bond length is 2.91 Å. There are a spread of Pd–As bond distances ranging from 2.52–2.91 Å. In the fifth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to one Pb2+ and five As3- atoms. The Pd–Pb bond length is 2.94 Å. There are a spread of Pd–As bond distances ranging from 2.51–3.00 Å. In the sixth Pd2+ site, Pd2+ is bonded to two Pb2+ and four As3- atoms to form PdAs4Pb2 octahedra that share corners with nine PdAs4Pb2 octahedra, edges with two PdAs5Pb octahedra, and faces with two PdAs5Pb octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are one shorter (2.73 Å) and one longer (2.76 Å) Pd–Pb bond lengths. There are a spread of Pd–As bond distances ranging from 2.53–2.71 Å. In the seventh Pd2+ site, Pd2+ is bonded to one Pb2+ and five As3- atoms to form distorted PdAs5Pb octahedra that share corners with seven PdAs5Pb octahedra, edges with four PdAs5Pb octahedra, and a faceface with one PdAs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. The Pd–Pb bond length is 2.89 Å. There are a spread of Pd–As bond distances ranging from 2.56–2.96 Å. In the eighth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to one Pb2+ and five As3- atoms. The Pd–Pb bond length is 2.93 Å. There are a spread of Pd–As bond distances ranging from 2.51–2.95 Å. In the ninth Pd2+ site, Pd2+ is bonded to one Pb2+ and five As3- atoms to form distorted PdAs5Pb octahedra that share corners with seven PdAs5Pb octahedra, edges with five PdAs5Pb octahedra, and a faceface with one PdAs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. The Pd–Pb bond length is 2.93 Å. There are a spread of Pd–As bond distances ranging from 2.54–2.87 Å. In the tenth Pd2+ site, Pd2+ is bonded to one Pb2+ and five As3- atoms to form a mixture of distorted edge, face, and corner-sharing PdAs5Pb octahedra. The corner-sharing octahedra tilt angles range from 41–58°. The Pd–Pb bond length is 2.86 Å. There are a spread of Pd–As bond distances ranging from 2.56–2.90 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six Pd2+ atoms. There are eight inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the sixth As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the seventh As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the eighth As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-675510
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; As4Pd5Pb; As-Pb-Pd
OSTI Identifier:
1282731
DOI:
https://doi.org/10.17188/1282731

Citation Formats

The Materials Project. Materials Data on As4Pd5Pb by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1282731.
The Materials Project. Materials Data on As4Pd5Pb by Materials Project. United States. doi:https://doi.org/10.17188/1282731
The Materials Project. 2019. "Materials Data on As4Pd5Pb by Materials Project". United States. doi:https://doi.org/10.17188/1282731. https://www.osti.gov/servlets/purl/1282731. Pub date:Fri Aug 16 00:00:00 EDT 2019
@article{osti_1282731,
title = {Materials Data on As4Pd5Pb by Materials Project},
author = {The Materials Project},
abstractNote = {Pd5PbAs4 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to one Pb2+ and five As3- atoms to form distorted PdAs5Pb octahedra that share corners with nine PdAs4Pb2 octahedra, edges with three PdAs5Pb octahedra, and faces with two PdAs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. The Pd–Pb bond length is 2.90 Å. There are a spread of Pd–As bond distances ranging from 2.56–2.94 Å. In the second Pd2+ site, Pd2+ is bonded to two Pb2+ and four As3- atoms to form a mixture of edge, face, and corner-sharing PdAs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are one shorter (2.74 Å) and one longer (2.78 Å) Pd–Pb bond lengths. There are a spread of Pd–As bond distances ranging from 2.54–2.69 Å. In the third Pd2+ site, Pd2+ is bonded to one Pb2+ and five As3- atoms to form PdAs5Pb octahedra that share corners with ten PdAs4Pb2 octahedra, edges with three PdAs5Pb octahedra, and a faceface with one PdAs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. The Pd–Pb bond length is 2.90 Å. There are a spread of Pd–As bond distances ranging from 2.58–2.82 Å. In the fourth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to one Pb2+ and five As3- atoms. The Pd–Pb bond length is 2.91 Å. There are a spread of Pd–As bond distances ranging from 2.52–2.91 Å. In the fifth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to one Pb2+ and five As3- atoms. The Pd–Pb bond length is 2.94 Å. There are a spread of Pd–As bond distances ranging from 2.51–3.00 Å. In the sixth Pd2+ site, Pd2+ is bonded to two Pb2+ and four As3- atoms to form PdAs4Pb2 octahedra that share corners with nine PdAs4Pb2 octahedra, edges with two PdAs5Pb octahedra, and faces with two PdAs5Pb octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are one shorter (2.73 Å) and one longer (2.76 Å) Pd–Pb bond lengths. There are a spread of Pd–As bond distances ranging from 2.53–2.71 Å. In the seventh Pd2+ site, Pd2+ is bonded to one Pb2+ and five As3- atoms to form distorted PdAs5Pb octahedra that share corners with seven PdAs5Pb octahedra, edges with four PdAs5Pb octahedra, and a faceface with one PdAs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. The Pd–Pb bond length is 2.89 Å. There are a spread of Pd–As bond distances ranging from 2.56–2.96 Å. In the eighth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to one Pb2+ and five As3- atoms. The Pd–Pb bond length is 2.93 Å. There are a spread of Pd–As bond distances ranging from 2.51–2.95 Å. In the ninth Pd2+ site, Pd2+ is bonded to one Pb2+ and five As3- atoms to form distorted PdAs5Pb octahedra that share corners with seven PdAs5Pb octahedra, edges with five PdAs5Pb octahedra, and a faceface with one PdAs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. The Pd–Pb bond length is 2.93 Å. There are a spread of Pd–As bond distances ranging from 2.54–2.87 Å. In the tenth Pd2+ site, Pd2+ is bonded to one Pb2+ and five As3- atoms to form a mixture of distorted edge, face, and corner-sharing PdAs5Pb octahedra. The corner-sharing octahedra tilt angles range from 41–58°. The Pd–Pb bond length is 2.86 Å. There are a spread of Pd–As bond distances ranging from 2.56–2.90 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six Pd2+ atoms. There are eight inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the sixth As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the seventh As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms. In the eighth As3- site, As3- is bonded in a 6-coordinate geometry to six Pd2+ atoms.},
doi = {10.17188/1282731},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {8}
}