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Title: Materials Data on ZrRe2 by Materials Project

Abstract

ZrRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Zr–Re bond distances ranging from 3.09–3.12 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Zr and six equivalent Re atoms to form a mixture of edge, corner, and face-sharing ReZr6Re6 cuboctahedra. All Re–Re bond lengths are 2.68 Å. In the second Re site, Re is bonded to six equivalent Zr and six Re atoms to form a mixture of edge, corner, and face-sharing ReZr6Re6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.73 Å) Re–Re bond lengths.

Publication Date:
Other Number(s):
mp-12109
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; ZrRe2; Re-Zr
OSTI Identifier:
1188586
DOI:
https://doi.org/10.17188/1188586

Citation Formats

The Materials Project. Materials Data on ZrRe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188586.
The Materials Project. Materials Data on ZrRe2 by Materials Project. United States. doi:https://doi.org/10.17188/1188586
The Materials Project. 2020. "Materials Data on ZrRe2 by Materials Project". United States. doi:https://doi.org/10.17188/1188586. https://www.osti.gov/servlets/purl/1188586. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1188586,
title = {Materials Data on ZrRe2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Zr–Re bond distances ranging from 3.09–3.12 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Zr and six equivalent Re atoms to form a mixture of edge, corner, and face-sharing ReZr6Re6 cuboctahedra. All Re–Re bond lengths are 2.68 Å. In the second Re site, Re is bonded to six equivalent Zr and six Re atoms to form a mixture of edge, corner, and face-sharing ReZr6Re6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.73 Å) Re–Re bond lengths.},
doi = {10.17188/1188586},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}