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Title: Materials Data on ScZn12 by Materials Project

Abstract

ScZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to twenty Zn atoms. There are a spread of Sc–Zn bond distances ranging from 3.11–3.38 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnSc2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.71 Å. In the second Zn site, Zn is bonded in a distorted q6 geometry to two equivalent Sc and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.86 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Sc and nine Zn atoms. The Zn–Zn bond length is 2.62 Å.

Publication Date:
Other Number(s):
mp-11567
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; ScZn12; Sc-Zn
OSTI Identifier:
1188072
DOI:
https://doi.org/10.17188/1188072

Citation Formats

The Materials Project. Materials Data on ScZn12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188072.
The Materials Project. Materials Data on ScZn12 by Materials Project. United States. doi:https://doi.org/10.17188/1188072
The Materials Project. 2020. "Materials Data on ScZn12 by Materials Project". United States. doi:https://doi.org/10.17188/1188072. https://www.osti.gov/servlets/purl/1188072. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1188072,
title = {Materials Data on ScZn12 by Materials Project},
author = {The Materials Project},
abstractNote = {ScZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to twenty Zn atoms. There are a spread of Sc–Zn bond distances ranging from 3.11–3.38 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnSc2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.71 Å. In the second Zn site, Zn is bonded in a distorted q6 geometry to two equivalent Sc and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.86 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Sc and nine Zn atoms. The Zn–Zn bond length is 2.62 Å.},
doi = {10.17188/1188072},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}