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Title: Materials Data on ZrCuSi by Materials Project

Abstract

CuZrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr3+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 square pyramids that share corners with eight equivalent ZrSi5 square pyramids, corners with eight equivalent CuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with six equivalent CuSi4 tetrahedra. There are a spread of Zr–Si bond distances ranging from 2.79–2.84 Å. Cu1+ is bonded to four equivalent Si4- atoms to form distorted CuSi4 tetrahedra that share corners with eight equivalent ZrSi5 square pyramids, corners with eight equivalent CuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with two equivalent CuSi4 tetrahedra. There are a spread of Cu–Si bond distances ranging from 2.38–2.56 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr3+ and four equivalent Cu1+ atoms.

Publication Date:
Other Number(s):
mp-22522
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZrCuSi; Cu-Si-Zr
OSTI Identifier:
1198761
DOI:
10.17188/1198761

Citation Formats

The Materials Project. Materials Data on ZrCuSi by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1198761.
The Materials Project. Materials Data on ZrCuSi by Materials Project. United States. doi:10.17188/1198761.
The Materials Project. 2020. "Materials Data on ZrCuSi by Materials Project". United States. doi:10.17188/1198761. https://www.osti.gov/servlets/purl/1198761. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1198761,
title = {Materials Data on ZrCuSi by Materials Project},
author = {The Materials Project},
abstractNote = {CuZrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr3+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 square pyramids that share corners with eight equivalent ZrSi5 square pyramids, corners with eight equivalent CuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with six equivalent CuSi4 tetrahedra. There are a spread of Zr–Si bond distances ranging from 2.79–2.84 Å. Cu1+ is bonded to four equivalent Si4- atoms to form distorted CuSi4 tetrahedra that share corners with eight equivalent ZrSi5 square pyramids, corners with eight equivalent CuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with two equivalent CuSi4 tetrahedra. There are a spread of Cu–Si bond distances ranging from 2.38–2.56 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr3+ and four equivalent Cu1+ atoms.},
doi = {10.17188/1198761},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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