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Title: Materials Data on Hf3Tl by Materials Project

Abstract

Hf3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Tl atoms to form HfHf8Tl4 cuboctahedra that share corners with twelve equivalent HfHf8Tl4 cuboctahedra, edges with eight equivalent HfHf8Tl4 cuboctahedra, edges with eight equivalent TlHf12 cuboctahedra, faces with four equivalent TlHf12 cuboctahedra, and faces with ten equivalent HfHf8Tl4 cuboctahedra. There are four shorter (3.07 Å) and four longer (3.21 Å) Hf–Hf bond lengths. All Hf–Tl bond lengths are 3.21 Å. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to eight equivalent Hf and four equivalent Tl atoms. All Hf–Tl bond lengths are 3.07 Å. Tl is bonded to twelve Hf atoms to form TlHf12 cuboctahedra that share corners with four equivalent TlHf12 cuboctahedra, edges with eight equivalent TlHf12 cuboctahedra, edges with sixteen equivalent HfHf8Tl4 cuboctahedra, faces with four equivalent TlHf12 cuboctahedra, and faces with eight equivalent HfHf8Tl4 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-976106
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; Hf3Tl; Hf-Tl
OSTI Identifier:
1314972
DOI:
https://doi.org/10.17188/1314972

Citation Formats

The Materials Project. Materials Data on Hf3Tl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1314972.
The Materials Project. Materials Data on Hf3Tl by Materials Project. United States. doi:https://doi.org/10.17188/1314972
The Materials Project. 2020. "Materials Data on Hf3Tl by Materials Project". United States. doi:https://doi.org/10.17188/1314972. https://www.osti.gov/servlets/purl/1314972. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1314972,
title = {Materials Data on Hf3Tl by Materials Project},
author = {The Materials Project},
abstractNote = {Hf3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Tl atoms to form HfHf8Tl4 cuboctahedra that share corners with twelve equivalent HfHf8Tl4 cuboctahedra, edges with eight equivalent HfHf8Tl4 cuboctahedra, edges with eight equivalent TlHf12 cuboctahedra, faces with four equivalent TlHf12 cuboctahedra, and faces with ten equivalent HfHf8Tl4 cuboctahedra. There are four shorter (3.07 Å) and four longer (3.21 Å) Hf–Hf bond lengths. All Hf–Tl bond lengths are 3.21 Å. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to eight equivalent Hf and four equivalent Tl atoms. All Hf–Tl bond lengths are 3.07 Å. Tl is bonded to twelve Hf atoms to form TlHf12 cuboctahedra that share corners with four equivalent TlHf12 cuboctahedra, edges with eight equivalent TlHf12 cuboctahedra, edges with sixteen equivalent HfHf8Tl4 cuboctahedra, faces with four equivalent TlHf12 cuboctahedra, and faces with eight equivalent HfHf8Tl4 cuboctahedra.},
doi = {10.17188/1314972},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}