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Title: Materials Data on Na3Tl by Materials Project

Abstract

Na3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Tl atoms to form distorted NaNa8Tl4 cuboctahedra that share corners with twelve equivalent NaNa8Tl4 cuboctahedra, edges with eight equivalent NaNa8Tl4 cuboctahedra, edges with eight equivalent TlNa12 cuboctahedra, faces with four equivalent TlNa12 cuboctahedra, and faces with ten equivalent NaNa8Tl4 cuboctahedra. There are four shorter (3.46 Å) and four longer (3.54 Å) Na–Na bond lengths. All Na–Tl bond lengths are 3.54 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Tl atoms. All Na–Tl bond lengths are 3.46 Å. Tl is bonded to twelve Na atoms to form TlNa12 cuboctahedra that share corners with four equivalent TlNa12 cuboctahedra, edges with eight equivalent TlNa12 cuboctahedra, edges with sixteen equivalent NaNa8Tl4 cuboctahedra, faces with four equivalent TlNa12 cuboctahedra, and faces with eight equivalent NaNa8Tl4 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-977403
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; Na3Tl; Na-Tl
OSTI Identifier:
1315713
DOI:
https://doi.org/10.17188/1315713

Citation Formats

The Materials Project. Materials Data on Na3Tl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1315713.
The Materials Project. Materials Data on Na3Tl by Materials Project. United States. doi:https://doi.org/10.17188/1315713
The Materials Project. 2020. "Materials Data on Na3Tl by Materials Project". United States. doi:https://doi.org/10.17188/1315713. https://www.osti.gov/servlets/purl/1315713. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1315713,
title = {Materials Data on Na3Tl by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Tl atoms to form distorted NaNa8Tl4 cuboctahedra that share corners with twelve equivalent NaNa8Tl4 cuboctahedra, edges with eight equivalent NaNa8Tl4 cuboctahedra, edges with eight equivalent TlNa12 cuboctahedra, faces with four equivalent TlNa12 cuboctahedra, and faces with ten equivalent NaNa8Tl4 cuboctahedra. There are four shorter (3.46 Å) and four longer (3.54 Å) Na–Na bond lengths. All Na–Tl bond lengths are 3.54 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Tl atoms. All Na–Tl bond lengths are 3.46 Å. Tl is bonded to twelve Na atoms to form TlNa12 cuboctahedra that share corners with four equivalent TlNa12 cuboctahedra, edges with eight equivalent TlNa12 cuboctahedra, edges with sixteen equivalent NaNa8Tl4 cuboctahedra, faces with four equivalent TlNa12 cuboctahedra, and faces with eight equivalent NaNa8Tl4 cuboctahedra.},
doi = {10.17188/1315713},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}