DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Pa3Tl by Materials Project

Abstract

Pa3Tl is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pa sites. In the first Pa site, Pa is bonded to eight Pa and four equivalent Tl atoms to form PaPa8Tl4 cuboctahedra that share corners with twelve equivalent PaPa8Tl4 cuboctahedra, edges with eight equivalent TlPa12 cuboctahedra, edges with sixteen PaPa8Tl4 cuboctahedra, faces with four equivalent TlPa12 cuboctahedra, and faces with fourteen PaPa8Tl4 cuboctahedra. There are four shorter (3.29 Å) and four longer (3.30 Å) Pa–Pa bond lengths. All Pa–Tl bond lengths are 3.30 Å. In the second Pa site, Pa is bonded to eight equivalent Pa and four equivalent Tl atoms to form PaPa8Tl4 cuboctahedra that share corners with four equivalent PaPa8Tl4 cuboctahedra, corners with eight equivalent TlPa12 cuboctahedra, edges with twenty-four PaPa8Tl4 cuboctahedra, faces with six equivalent TlPa12 cuboctahedra, and faces with twelve PaPa8Tl4 cuboctahedra. All Pa–Tl bond lengths are 3.29 Å. Tl is bonded to twelve Pa atoms to form TlPa12 cuboctahedra that share corners with four equivalent TlPa12 cuboctahedra, corners with eight equivalent PaPa8Tl4 cuboctahedra, edges with eight equivalent TlPa12 cuboctahedra, edges with sixteen equivalent PaPa8Tl4 cuboctahedra, faces with four equivalent TlPa12 cuboctahedra, and faces withmore » fourteen PaPa8Tl4 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-973792
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; Pa3Tl; Pa-Tl
OSTI Identifier:
1314213
DOI:
https://doi.org/10.17188/1314213

Citation Formats

The Materials Project. Materials Data on Pa3Tl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1314213.
The Materials Project. Materials Data on Pa3Tl by Materials Project. United States. doi:https://doi.org/10.17188/1314213
The Materials Project. 2020. "Materials Data on Pa3Tl by Materials Project". United States. doi:https://doi.org/10.17188/1314213. https://www.osti.gov/servlets/purl/1314213. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1314213,
title = {Materials Data on Pa3Tl by Materials Project},
author = {The Materials Project},
abstractNote = {Pa3Tl is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pa sites. In the first Pa site, Pa is bonded to eight Pa and four equivalent Tl atoms to form PaPa8Tl4 cuboctahedra that share corners with twelve equivalent PaPa8Tl4 cuboctahedra, edges with eight equivalent TlPa12 cuboctahedra, edges with sixteen PaPa8Tl4 cuboctahedra, faces with four equivalent TlPa12 cuboctahedra, and faces with fourteen PaPa8Tl4 cuboctahedra. There are four shorter (3.29 Å) and four longer (3.30 Å) Pa–Pa bond lengths. All Pa–Tl bond lengths are 3.30 Å. In the second Pa site, Pa is bonded to eight equivalent Pa and four equivalent Tl atoms to form PaPa8Tl4 cuboctahedra that share corners with four equivalent PaPa8Tl4 cuboctahedra, corners with eight equivalent TlPa12 cuboctahedra, edges with twenty-four PaPa8Tl4 cuboctahedra, faces with six equivalent TlPa12 cuboctahedra, and faces with twelve PaPa8Tl4 cuboctahedra. All Pa–Tl bond lengths are 3.29 Å. Tl is bonded to twelve Pa atoms to form TlPa12 cuboctahedra that share corners with four equivalent TlPa12 cuboctahedra, corners with eight equivalent PaPa8Tl4 cuboctahedra, edges with eight equivalent TlPa12 cuboctahedra, edges with sixteen equivalent PaPa8Tl4 cuboctahedra, faces with four equivalent TlPa12 cuboctahedra, and faces with fourteen PaPa8Tl4 cuboctahedra.},
doi = {10.17188/1314213},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}