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Title: Materials Data on ZrTc2 by Materials Project

Abstract

ZrTc2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded in a 12-coordinate geometry to twelve Tc2- atoms. There are a spread of Zr–Tc bond distances ranging from 3.06–3.12 Å. There are three inequivalent Tc2- sites. In the first Tc2- site, Tc2- is bonded to six equivalent Zr4+ and six Tc2- atoms to form a mixture of edge, corner, and face-sharing TcZr6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.69 Å. In the second Tc2- site, Tc2- is bonded to six equivalent Zr4+ and six Tc2- atoms to form a mixture of edge, corner, and face-sharing TcZr6Tc6 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.53–2.69 Å. In the third Tc2- site, Tc2- is bonded to six equivalent Zr4+ and six Tc2- atoms to form a mixture of edge, corner, and face-sharing TcZr6Tc6 cuboctahedra.

Publication Date:
Other Number(s):
mp-1095545
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; ZrTc2; Tc-Zr
OSTI Identifier:
1663655
DOI:
https://doi.org/10.17188/1663655

Citation Formats

The Materials Project. Materials Data on ZrTc2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663655.
The Materials Project. Materials Data on ZrTc2 by Materials Project. United States. doi:https://doi.org/10.17188/1663655
The Materials Project. 2020. "Materials Data on ZrTc2 by Materials Project". United States. doi:https://doi.org/10.17188/1663655. https://www.osti.gov/servlets/purl/1663655. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1663655,
title = {Materials Data on ZrTc2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrTc2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded in a 12-coordinate geometry to twelve Tc2- atoms. There are a spread of Zr–Tc bond distances ranging from 3.06–3.12 Å. There are three inequivalent Tc2- sites. In the first Tc2- site, Tc2- is bonded to six equivalent Zr4+ and six Tc2- atoms to form a mixture of edge, corner, and face-sharing TcZr6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.69 Å. In the second Tc2- site, Tc2- is bonded to six equivalent Zr4+ and six Tc2- atoms to form a mixture of edge, corner, and face-sharing TcZr6Tc6 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.53–2.69 Å. In the third Tc2- site, Tc2- is bonded to six equivalent Zr4+ and six Tc2- atoms to form a mixture of edge, corner, and face-sharing TcZr6Tc6 cuboctahedra.},
doi = {10.17188/1663655},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}