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Title: Materials Data on Zr3P3Pd4 by Materials Project

Abstract

Zr3Pd4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to nine Pd and four P atoms. There are a spread of Zr–Pd bond distances ranging from 2.93–3.22 Å. There are two shorter (2.73 Å) and two longer (2.84 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.95–3.07 Å. There are two shorter (2.71 Å) and three longer (2.81 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.99–3.14 Å. There are a spread of Zr–P bond distances ranging from 2.73–2.76 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to six Zr, three Pd, and three P atoms to form distorted PdZr6P3Pd3 cuboctahedra that share corners with five PdZr6P4Pd2 cuboctahedra, edges with four PdZr6P3Pd3 cuboctahedra, and faces with eight PdZr6P3Pd3 cuboctahedra. There are twomore » shorter (2.86 Å) and one longer (2.98 Å) Pd–Pd bond lengths. There are one shorter (2.44 Å) and two longer (2.46 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to six Zr, two equivalent Pd, and four P atoms to form a mixture of distorted corner, edge, and face-sharing PdZr6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.49–2.61 Å. In the third Pd site, Pd is bonded to five Zr, four Pd, and three P atoms to form a mixture of distorted corner and face-sharing PdZr5P3Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.84 Å. There are a spread of Pd–P bond distances ranging from 2.50–2.55 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to four Zr, five Pd, and three P atoms. All Pd–P bond lengths are 2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five Zr and four Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Zr and four Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Zr and five Pd atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-541951
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; Zr3P3Pd4; P-Pd-Zr
OSTI Identifier:
1266330
DOI:
https://doi.org/10.17188/1266330

Citation Formats

The Materials Project. Materials Data on Zr3P3Pd4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266330.
The Materials Project. Materials Data on Zr3P3Pd4 by Materials Project. United States. doi:https://doi.org/10.17188/1266330
The Materials Project. 2020. "Materials Data on Zr3P3Pd4 by Materials Project". United States. doi:https://doi.org/10.17188/1266330. https://www.osti.gov/servlets/purl/1266330. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1266330,
title = {Materials Data on Zr3P3Pd4 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr3Pd4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to nine Pd and four P atoms. There are a spread of Zr–Pd bond distances ranging from 2.93–3.22 Å. There are two shorter (2.73 Å) and two longer (2.84 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.95–3.07 Å. There are two shorter (2.71 Å) and three longer (2.81 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.99–3.14 Å. There are a spread of Zr–P bond distances ranging from 2.73–2.76 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to six Zr, three Pd, and three P atoms to form distorted PdZr6P3Pd3 cuboctahedra that share corners with five PdZr6P4Pd2 cuboctahedra, edges with four PdZr6P3Pd3 cuboctahedra, and faces with eight PdZr6P3Pd3 cuboctahedra. There are two shorter (2.86 Å) and one longer (2.98 Å) Pd–Pd bond lengths. There are one shorter (2.44 Å) and two longer (2.46 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to six Zr, two equivalent Pd, and four P atoms to form a mixture of distorted corner, edge, and face-sharing PdZr6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.49–2.61 Å. In the third Pd site, Pd is bonded to five Zr, four Pd, and three P atoms to form a mixture of distorted corner and face-sharing PdZr5P3Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.84 Å. There are a spread of Pd–P bond distances ranging from 2.50–2.55 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to four Zr, five Pd, and three P atoms. All Pd–P bond lengths are 2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five Zr and four Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Zr and four Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Zr and five Pd atoms.},
doi = {10.17188/1266330},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}