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Title: Materials Data on TaZn2 by Materials Project

Abstract

TaZn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (2.98 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (2.98 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. All Ta–Ta bond lengths are 3.10 Å. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (3.06 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In themore » fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. The Ta–Ta bond length is 3.06 Å. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the sixth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.43–2.62 Å. In the second Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra. There are four shorter (2.52 Å) and two longer (2.53 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-862679
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; TaZn2; Ta-Zn
OSTI Identifier:
1309521
DOI:
https://doi.org/10.17188/1309521

Citation Formats

The Materials Project. Materials Data on TaZn2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1309521.
The Materials Project. Materials Data on TaZn2 by Materials Project. United States. doi:https://doi.org/10.17188/1309521
The Materials Project. 2020. "Materials Data on TaZn2 by Materials Project". United States. doi:https://doi.org/10.17188/1309521. https://www.osti.gov/servlets/purl/1309521. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1309521,
title = {Materials Data on TaZn2 by Materials Project},
author = {The Materials Project},
abstractNote = {TaZn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (2.98 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (2.98 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. All Ta–Ta bond lengths are 3.10 Å. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (3.06 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. The Ta–Ta bond length is 3.06 Å. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the sixth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.43–2.62 Å. In the second Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra. There are four shorter (2.52 Å) and two longer (2.53 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra.},
doi = {10.17188/1309521},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}