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Title: Materials Data on ZrNb2Pd9 by Materials Project

Abstract

ZrNb2Pd9 is Uranium Silicide-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Pd atoms to form ZrPd12 cuboctahedra that share corners with four equivalent ZrPd12 cuboctahedra, corners with eight equivalent PdNb4Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent ZrPd12 cuboctahedra, and faces with ten PdZr2Nb2Pd8 cuboctahedra. There are four shorter (2.81 Å) and eight longer (2.89 Å) Zr–Pd bond lengths. Nb is bonded to twelve Pd atoms to form NbPd12 cuboctahedra that share corners with four equivalent NbPd12 cuboctahedra, corners with four equivalent PdNb4Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with thirteen PdZr2Nb2Pd8 cuboctahedra. There are a spread of Nb–Pd bond distances ranging from 2.80–2.84 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, facesmore » with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.81–2.89 Å. In the second Pd site, Pd is bonded to four equivalent Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with fourteen PdZr2Nb2Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.81 Å. In the third Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdNb4Pd8 cuboctahedra. Both Pd–Zr bond lengths are 2.89 Å. Both Pd–Nb bond lengths are 2.80 Å. There are a spread of Pd–Pd bond distances ranging from 2.81–2.89 Å. In the fourth Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.89 Å) Pd–Pd bond lengths. In the fifth Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Zr and eight Pd atoms. In the sixth Pd site, Pd is bonded to four equivalent Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with four equivalent ZrPd12 cuboctahedra, corners with four equivalent NbPd12 cuboctahedra, corners with four equivalent PdNb4Pd8 cuboctahedra, edges with twenty PdZr2Nb2Pd8 cuboctahedra, a faceface with one ZrPd12 cuboctahedra, faces with five equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1215244
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; ZrNb2Pd9; Nb-Pd-Zr
OSTI Identifier:
1717439
DOI:
https://doi.org/10.17188/1717439

Citation Formats

The Materials Project. Materials Data on ZrNb2Pd9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717439.
The Materials Project. Materials Data on ZrNb2Pd9 by Materials Project. United States. doi:https://doi.org/10.17188/1717439
The Materials Project. 2020. "Materials Data on ZrNb2Pd9 by Materials Project". United States. doi:https://doi.org/10.17188/1717439. https://www.osti.gov/servlets/purl/1717439. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1717439,
title = {Materials Data on ZrNb2Pd9 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrNb2Pd9 is Uranium Silicide-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Pd atoms to form ZrPd12 cuboctahedra that share corners with four equivalent ZrPd12 cuboctahedra, corners with eight equivalent PdNb4Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent ZrPd12 cuboctahedra, and faces with ten PdZr2Nb2Pd8 cuboctahedra. There are four shorter (2.81 Å) and eight longer (2.89 Å) Zr–Pd bond lengths. Nb is bonded to twelve Pd atoms to form NbPd12 cuboctahedra that share corners with four equivalent NbPd12 cuboctahedra, corners with four equivalent PdNb4Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with thirteen PdZr2Nb2Pd8 cuboctahedra. There are a spread of Nb–Pd bond distances ranging from 2.80–2.84 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.81–2.89 Å. In the second Pd site, Pd is bonded to four equivalent Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with fourteen PdZr2Nb2Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.81 Å. In the third Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdNb4Pd8 cuboctahedra. Both Pd–Zr bond lengths are 2.89 Å. Both Pd–Nb bond lengths are 2.80 Å. There are a spread of Pd–Pd bond distances ranging from 2.81–2.89 Å. In the fourth Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.89 Å) Pd–Pd bond lengths. In the fifth Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Zr and eight Pd atoms. In the sixth Pd site, Pd is bonded to four equivalent Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with four equivalent ZrPd12 cuboctahedra, corners with four equivalent NbPd12 cuboctahedra, corners with four equivalent PdNb4Pd8 cuboctahedra, edges with twenty PdZr2Nb2Pd8 cuboctahedra, a faceface with one ZrPd12 cuboctahedra, faces with five equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra.},
doi = {10.17188/1717439},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}