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Title: Materials Data on Zr3Cu8 by Materials Project

Abstract

Cu8Zr3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.71–3.06 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to thirteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.69–3.15 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to five Zr and seven Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuZr5Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.83 Å. In the second Cu site, Cu is bonded in a distorted q6 geometry to three Zr and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.66 Å. In the third Cu site, Cu is bonded to five Zr and seven Cu atoms to form a mixture of corner, edge, and face-sharing CuZr5Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.59 Å. In the fourth Cumore » site, Cu is bonded in a 4-coordinate geometry to four Zr and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.71–3.02 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to five Zr and seven Cu atoms. The Cu–Cu bond length is 2.54 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to six Zr and five Cu atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1195821
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; Zr3Cu8; Cu-Zr
OSTI Identifier:
1687327
DOI:
https://doi.org/10.17188/1687327

Citation Formats

The Materials Project. Materials Data on Zr3Cu8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1687327.
The Materials Project. Materials Data on Zr3Cu8 by Materials Project. United States. doi:https://doi.org/10.17188/1687327
The Materials Project. 2019. "Materials Data on Zr3Cu8 by Materials Project". United States. doi:https://doi.org/10.17188/1687327. https://www.osti.gov/servlets/purl/1687327. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1687327,
title = {Materials Data on Zr3Cu8 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu8Zr3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.71–3.06 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to thirteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.69–3.15 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to five Zr and seven Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuZr5Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.83 Å. In the second Cu site, Cu is bonded in a distorted q6 geometry to three Zr and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.66 Å. In the third Cu site, Cu is bonded to five Zr and seven Cu atoms to form a mixture of corner, edge, and face-sharing CuZr5Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.59 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to four Zr and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.71–3.02 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to five Zr and seven Cu atoms. The Cu–Cu bond length is 2.54 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to six Zr and five Cu atoms.},
doi = {10.17188/1687327},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}