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Title: Materials Data on Zn3In by Materials Project

Abstract

Zn3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Zn and four equivalent In atoms to form ZnZn8In4 cuboctahedra that share corners with twelve equivalent ZnZn8In4 cuboctahedra, edges with eight equivalent InZn12 cuboctahedra, edges with sixteen ZnZn8In4 cuboctahedra, faces with four equivalent InZn12 cuboctahedra, and faces with fourteen ZnZn8In4 cuboctahedra. There are four shorter (2.94 Å) and four longer (2.98 Å) Zn–Zn bond lengths. All Zn–In bond lengths are 2.94 Å. In the second Zn site, Zn is bonded to eight equivalent Zn and four equivalent In atoms to form ZnZn8In4 cuboctahedra that share corners with four equivalent ZnZn8In4 cuboctahedra, corners with eight equivalent InZn12 cuboctahedra, edges with twenty-four ZnZn8In4 cuboctahedra, faces with six equivalent InZn12 cuboctahedra, and faces with twelve ZnZn8In4 cuboctahedra. All Zn–In bond lengths are 2.98 Å. In is bonded to twelve Zn atoms to form InZn12 cuboctahedra that share corners with four equivalent InZn12 cuboctahedra, corners with eight equivalent ZnZn8In4 cuboctahedra, edges with eight equivalent InZn12 cuboctahedra, edges with sixteen equivalent ZnZn8In4 cuboctahedra, faces with four equivalent InZn12 cuboctahedra, and faces withmore » fourteen ZnZn8In4 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-971934
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; Zn3In; In-Zn
OSTI Identifier:
1313676
DOI:
https://doi.org/10.17188/1313676

Citation Formats

The Materials Project. Materials Data on Zn3In by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313676.
The Materials Project. Materials Data on Zn3In by Materials Project. United States. doi:https://doi.org/10.17188/1313676
The Materials Project. 2020. "Materials Data on Zn3In by Materials Project". United States. doi:https://doi.org/10.17188/1313676. https://www.osti.gov/servlets/purl/1313676. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1313676,
title = {Materials Data on Zn3In by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Zn and four equivalent In atoms to form ZnZn8In4 cuboctahedra that share corners with twelve equivalent ZnZn8In4 cuboctahedra, edges with eight equivalent InZn12 cuboctahedra, edges with sixteen ZnZn8In4 cuboctahedra, faces with four equivalent InZn12 cuboctahedra, and faces with fourteen ZnZn8In4 cuboctahedra. There are four shorter (2.94 Å) and four longer (2.98 Å) Zn–Zn bond lengths. All Zn–In bond lengths are 2.94 Å. In the second Zn site, Zn is bonded to eight equivalent Zn and four equivalent In atoms to form ZnZn8In4 cuboctahedra that share corners with four equivalent ZnZn8In4 cuboctahedra, corners with eight equivalent InZn12 cuboctahedra, edges with twenty-four ZnZn8In4 cuboctahedra, faces with six equivalent InZn12 cuboctahedra, and faces with twelve ZnZn8In4 cuboctahedra. All Zn–In bond lengths are 2.98 Å. In is bonded to twelve Zn atoms to form InZn12 cuboctahedra that share corners with four equivalent InZn12 cuboctahedra, corners with eight equivalent ZnZn8In4 cuboctahedra, edges with eight equivalent InZn12 cuboctahedra, edges with sixteen equivalent ZnZn8In4 cuboctahedra, faces with four equivalent InZn12 cuboctahedra, and faces with fourteen ZnZn8In4 cuboctahedra.},
doi = {10.17188/1313676},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}