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Title: Materials Data on Zr2CuGe4 by Materials Project

Abstract

Zr2CuGe4 is Parent of FeAs superconductors-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Cu and eight Ge atoms to form distorted ZrCu4Ge8 cuboctahedra that share corners with four equivalent ZrCu4Ge8 cuboctahedra, edges with four equivalent ZrCu4Ge8 cuboctahedra, edges with eight equivalent CuZr4Cu4Ge4 cuboctahedra, faces with four equivalent ZrCu4Ge8 cuboctahedra, and faces with four equivalent CuZr4Cu4Ge4 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.10 Å) Zr–Cu bond lengths. There are four shorter (2.83 Å) and four longer (2.89 Å) Zr–Ge bond lengths. In the second Zr site, Zr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.79–3.15 Å. Cu is bonded to four equivalent Zr, four equivalent Cu, and four equivalent Ge atoms to form distorted CuZr4Cu4Ge4 cuboctahedra that share corners with four equivalent CuZr4Cu4Ge4 cuboctahedra, edges with eight equivalent ZrCu4Ge8 cuboctahedra, faces with four equivalent ZrCu4Ge8 cuboctahedra, and faces with eight equivalent CuZr4Cu4Ge4 cuboctahedra. All Cu–Cu bond lengths are 2.70 Å. All Cu–Ge bond lengths are 2.49 Å. There are four inequivalentmore » Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Zr and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.70 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Cu atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Zr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.64 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Zr and four equivalent Ge atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-18279
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; Zr2CuGe4; Cu-Ge-Zr
OSTI Identifier:
1193027
DOI:
https://doi.org/10.17188/1193027

Citation Formats

The Materials Project. Materials Data on Zr2CuGe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193027.
The Materials Project. Materials Data on Zr2CuGe4 by Materials Project. United States. doi:https://doi.org/10.17188/1193027
The Materials Project. 2020. "Materials Data on Zr2CuGe4 by Materials Project". United States. doi:https://doi.org/10.17188/1193027. https://www.osti.gov/servlets/purl/1193027. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1193027,
title = {Materials Data on Zr2CuGe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2CuGe4 is Parent of FeAs superconductors-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Cu and eight Ge atoms to form distorted ZrCu4Ge8 cuboctahedra that share corners with four equivalent ZrCu4Ge8 cuboctahedra, edges with four equivalent ZrCu4Ge8 cuboctahedra, edges with eight equivalent CuZr4Cu4Ge4 cuboctahedra, faces with four equivalent ZrCu4Ge8 cuboctahedra, and faces with four equivalent CuZr4Cu4Ge4 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.10 Å) Zr–Cu bond lengths. There are four shorter (2.83 Å) and four longer (2.89 Å) Zr–Ge bond lengths. In the second Zr site, Zr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.79–3.15 Å. Cu is bonded to four equivalent Zr, four equivalent Cu, and four equivalent Ge atoms to form distorted CuZr4Cu4Ge4 cuboctahedra that share corners with four equivalent CuZr4Cu4Ge4 cuboctahedra, edges with eight equivalent ZrCu4Ge8 cuboctahedra, faces with four equivalent ZrCu4Ge8 cuboctahedra, and faces with eight equivalent CuZr4Cu4Ge4 cuboctahedra. All Cu–Cu bond lengths are 2.70 Å. All Cu–Ge bond lengths are 2.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Zr and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.70 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Cu atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Zr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.64 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Zr and four equivalent Ge atoms.},
doi = {10.17188/1193027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}