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Title: Materials Data on Zn3Sb by Materials Project

Abstract

Zn3Sb is Uranium Silicide-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 Sb atoms to form distorted ZnZn8Sb4 cuboctahedra that share corners with twelve equivalent ZnZn8Sb4 cuboctahedra, edges with eight equivalent ZnZn8Sb4 cuboctahedra, edges with eight equivalent SbZn12 cuboctahedra, faces with four equivalent SbZn12 cuboctahedra, and faces with ten equivalent ZnZn8Sb4 cuboctahedra. There are four shorter (2.94 Å) and four longer (3.04 Å) Zn–Zn bond lengths. All Zn–Sb bond lengths are 3.04 Å. In the second Zn site, Zn is bonded in a distorted square co-planar geometry to eight equivalent Zn and four equivalent Sb atoms. All Zn–Sb bond lengths are 2.94 Å. Sb is bonded to twelve Zn atoms to form SbZn12 cuboctahedra that share corners with four equivalent SbZn12 cuboctahedra, edges with eight equivalent SbZn12 cuboctahedra, edges with sixteen equivalent ZnZn8Sb4 cuboctahedra, faces with four equivalent SbZn12 cuboctahedra, and faces with eight equivalent ZnZn8Sb4 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-971966
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; Zn3Sb; Sb-Zn
OSTI Identifier:
1313685
DOI:
https://doi.org/10.17188/1313685

Citation Formats

The Materials Project. Materials Data on Zn3Sb by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313685.
The Materials Project. Materials Data on Zn3Sb by Materials Project. United States. doi:https://doi.org/10.17188/1313685
The Materials Project. 2020. "Materials Data on Zn3Sb by Materials Project". United States. doi:https://doi.org/10.17188/1313685. https://www.osti.gov/servlets/purl/1313685. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1313685,
title = {Materials Data on Zn3Sb by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3Sb is Uranium Silicide-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 Sb atoms to form distorted ZnZn8Sb4 cuboctahedra that share corners with twelve equivalent ZnZn8Sb4 cuboctahedra, edges with eight equivalent ZnZn8Sb4 cuboctahedra, edges with eight equivalent SbZn12 cuboctahedra, faces with four equivalent SbZn12 cuboctahedra, and faces with ten equivalent ZnZn8Sb4 cuboctahedra. There are four shorter (2.94 Å) and four longer (3.04 Å) Zn–Zn bond lengths. All Zn–Sb bond lengths are 3.04 Å. In the second Zn site, Zn is bonded in a distorted square co-planar geometry to eight equivalent Zn and four equivalent Sb atoms. All Zn–Sb bond lengths are 2.94 Å. Sb is bonded to twelve Zn atoms to form SbZn12 cuboctahedra that share corners with four equivalent SbZn12 cuboctahedra, edges with eight equivalent SbZn12 cuboctahedra, edges with sixteen equivalent ZnZn8Sb4 cuboctahedra, faces with four equivalent SbZn12 cuboctahedra, and faces with eight equivalent ZnZn8Sb4 cuboctahedra.},
doi = {10.17188/1313685},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}