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Title: Materials Data on HfZn3 by Materials Project

Abstract

HfZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve Zn atoms to form a mixture of corner and face-sharing HfZn12 cuboctahedra. There are six shorter (2.81 Å) and six longer (2.92 Å) Hf–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Hf and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.73–3.04 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Hf and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.73–3.04 Å.

Authors:
Publication Date:
Other Number(s):
mp-866108
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; HfZn3; Hf-Zn
OSTI Identifier:
1311366
DOI:
https://doi.org/10.17188/1311366

Citation Formats

The Materials Project. Materials Data on HfZn3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311366.
The Materials Project. Materials Data on HfZn3 by Materials Project. United States. doi:https://doi.org/10.17188/1311366
The Materials Project. 2020. "Materials Data on HfZn3 by Materials Project". United States. doi:https://doi.org/10.17188/1311366. https://www.osti.gov/servlets/purl/1311366. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1311366,
title = {Materials Data on HfZn3 by Materials Project},
author = {The Materials Project},
abstractNote = {HfZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve Zn atoms to form a mixture of corner and face-sharing HfZn12 cuboctahedra. There are six shorter (2.81 Å) and six longer (2.92 Å) Hf–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Hf and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.73–3.04 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Hf and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.73–3.04 Å.},
doi = {10.17188/1311366},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}