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Title: Materials Data on Zr(SiPd)3 by Materials Project

Abstract

Zr(PdSi)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded to eight equivalent Si4- atoms to form distorted ZrSi8 hexagonal bipyramids that share corners with four equivalent PdSi4 tetrahedra, edges with four equivalent ZrSi8 hexagonal bipyramids, edges with two equivalent PdSi4 tetrahedra, and faces with four equivalent ZrSi8 hexagonal bipyramids. There are four shorter (2.81 Å) and four longer (2.95 Å) Zr–Si bond lengths. There are two inequivalent Pd+2.67+ sites. In the first Pd+2.67+ site, Pd+2.67+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with four equivalent ZrSi8 hexagonal bipyramids, corners with two equivalent PdSi4 tetrahedra, and edges with two equivalent ZrSi8 hexagonal bipyramids. There are two shorter (2.43 Å) and two longer (2.50 Å) Pd–Si bond lengths. In the second Pd+2.67+ site, Pd+2.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.51–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Zr4+, three Pd+2.67+, and one Si4- atom. The Si–Si bond length is 2.36 Å. In the second Si4- site, Si4- is bonded inmore » a 8-coordinate geometry to eight Pd+2.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1207381
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; Zr(SiPd)3; Pd-Si-Zr
OSTI Identifier:
1738235
DOI:
https://doi.org/10.17188/1738235

Citation Formats

The Materials Project. Materials Data on Zr(SiPd)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738235.
The Materials Project. Materials Data on Zr(SiPd)3 by Materials Project. United States. doi:https://doi.org/10.17188/1738235
The Materials Project. 2020. "Materials Data on Zr(SiPd)3 by Materials Project". United States. doi:https://doi.org/10.17188/1738235. https://www.osti.gov/servlets/purl/1738235. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1738235,
title = {Materials Data on Zr(SiPd)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr(PdSi)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded to eight equivalent Si4- atoms to form distorted ZrSi8 hexagonal bipyramids that share corners with four equivalent PdSi4 tetrahedra, edges with four equivalent ZrSi8 hexagonal bipyramids, edges with two equivalent PdSi4 tetrahedra, and faces with four equivalent ZrSi8 hexagonal bipyramids. There are four shorter (2.81 Å) and four longer (2.95 Å) Zr–Si bond lengths. There are two inequivalent Pd+2.67+ sites. In the first Pd+2.67+ site, Pd+2.67+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with four equivalent ZrSi8 hexagonal bipyramids, corners with two equivalent PdSi4 tetrahedra, and edges with two equivalent ZrSi8 hexagonal bipyramids. There are two shorter (2.43 Å) and two longer (2.50 Å) Pd–Si bond lengths. In the second Pd+2.67+ site, Pd+2.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.51–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Zr4+, three Pd+2.67+, and one Si4- atom. The Si–Si bond length is 2.36 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to eight Pd+2.67+ atoms.},
doi = {10.17188/1738235},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}