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Title: Materials Data on Hf2CuGe4 by Materials Project

Abstract

CuGe4Hf2 is Parent of FeAs superconductors-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to four equivalent Cu and eight Ge atoms to form distorted HfCu4Ge8 cuboctahedra that share corners with four equivalent HfCu4Ge8 cuboctahedra, edges with four equivalent HfCu4Ge8 cuboctahedra, edges with eight equivalent CuHf4Cu4Ge4 cuboctahedra, faces with four equivalent HfCu4Ge8 cuboctahedra, and faces with four equivalent CuHf4Cu4Ge4 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.07 Å) Hf–Cu bond lengths. There are four shorter (2.80 Å) and four longer (2.87 Å) Hf–Ge bond lengths. In the second Hf site, Hf is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.77–3.14 Å. Cu is bonded to four equivalent Hf, four equivalent Cu, and four equivalent Ge atoms to form distorted CuHf4Cu4Ge4 cuboctahedra that share corners with four equivalent CuHf4Cu4Ge4 cuboctahedra, edges with eight equivalent HfCu4Ge8 cuboctahedra, faces with four equivalent HfCu4Ge8 cuboctahedra, and faces with eight equivalent CuHf4Cu4Ge4 cuboctahedra. All Cu–Cu bond lengths are 2.69 Å. There are two shorter (2.49 Å) and two longer (2.50 Å)more » Cu–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.69 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Cu atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Hf and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.65 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-17801
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; Hf2CuGe4; Cu-Ge-Hf
OSTI Identifier:
1192700
DOI:
https://doi.org/10.17188/1192700

Citation Formats

The Materials Project. Materials Data on Hf2CuGe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192700.
The Materials Project. Materials Data on Hf2CuGe4 by Materials Project. United States. doi:https://doi.org/10.17188/1192700
The Materials Project. 2020. "Materials Data on Hf2CuGe4 by Materials Project". United States. doi:https://doi.org/10.17188/1192700. https://www.osti.gov/servlets/purl/1192700. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1192700,
title = {Materials Data on Hf2CuGe4 by Materials Project},
author = {The Materials Project},
abstractNote = {CuGe4Hf2 is Parent of FeAs superconductors-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to four equivalent Cu and eight Ge atoms to form distorted HfCu4Ge8 cuboctahedra that share corners with four equivalent HfCu4Ge8 cuboctahedra, edges with four equivalent HfCu4Ge8 cuboctahedra, edges with eight equivalent CuHf4Cu4Ge4 cuboctahedra, faces with four equivalent HfCu4Ge8 cuboctahedra, and faces with four equivalent CuHf4Cu4Ge4 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.07 Å) Hf–Cu bond lengths. There are four shorter (2.80 Å) and four longer (2.87 Å) Hf–Ge bond lengths. In the second Hf site, Hf is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.77–3.14 Å. Cu is bonded to four equivalent Hf, four equivalent Cu, and four equivalent Ge atoms to form distorted CuHf4Cu4Ge4 cuboctahedra that share corners with four equivalent CuHf4Cu4Ge4 cuboctahedra, edges with eight equivalent HfCu4Ge8 cuboctahedra, faces with four equivalent HfCu4Ge8 cuboctahedra, and faces with eight equivalent CuHf4Cu4Ge4 cuboctahedra. All Cu–Cu bond lengths are 2.69 Å. There are two shorter (2.49 Å) and two longer (2.50 Å) Cu–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.69 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Cu atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Hf and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.65 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms.},
doi = {10.17188/1192700},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}