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Title: Materials Data on TaPt3 by Materials Project

Abstract

TaPt3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ta is bonded to twelve Pt atoms to form TaPt12 cuboctahedra that share corners with two equivalent TaPt12 cuboctahedra, corners with eight equivalent PtTa4Pt8 cuboctahedra, edges with six equivalent TaPt12 cuboctahedra, edges with twelve equivalent PtTa4Pt8 cuboctahedra, faces with six equivalent TaPt12 cuboctahedra, and faces with eight equivalent PtTa4Pt8 cuboctahedra. There are a spread of Ta–Pt bond distances ranging from 2.79–2.86 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Ta and eight Pt atoms to form distorted PtTa4Pt8 cuboctahedra that share corners with four equivalent TaPt12 cuboctahedra, corners with ten equivalent PtTa4Pt8 cuboctahedra, edges with six equivalent TaPt12 cuboctahedra, edges with six equivalent PtTa4Pt8 cuboctahedra, faces with four equivalent TaPt12 cuboctahedra, and faces with twelve equivalent PtTa4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.80–2.87 Å. In the second Pt site, Pt is bonded in a distorted see-saw-like geometry to four equivalent Ta and eight equivalent Pt atoms.

Authors:
Publication Date:
Other Number(s):
mp-30850
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; TaPt3; Pt-Ta
OSTI Identifier:
1205206
DOI:
https://doi.org/10.17188/1205206

Citation Formats

The Materials Project. Materials Data on TaPt3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205206.
The Materials Project. Materials Data on TaPt3 by Materials Project. United States. doi:https://doi.org/10.17188/1205206
The Materials Project. 2020. "Materials Data on TaPt3 by Materials Project". United States. doi:https://doi.org/10.17188/1205206. https://www.osti.gov/servlets/purl/1205206. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1205206,
title = {Materials Data on TaPt3 by Materials Project},
author = {The Materials Project},
abstractNote = {TaPt3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ta is bonded to twelve Pt atoms to form TaPt12 cuboctahedra that share corners with two equivalent TaPt12 cuboctahedra, corners with eight equivalent PtTa4Pt8 cuboctahedra, edges with six equivalent TaPt12 cuboctahedra, edges with twelve equivalent PtTa4Pt8 cuboctahedra, faces with six equivalent TaPt12 cuboctahedra, and faces with eight equivalent PtTa4Pt8 cuboctahedra. There are a spread of Ta–Pt bond distances ranging from 2.79–2.86 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Ta and eight Pt atoms to form distorted PtTa4Pt8 cuboctahedra that share corners with four equivalent TaPt12 cuboctahedra, corners with ten equivalent PtTa4Pt8 cuboctahedra, edges with six equivalent TaPt12 cuboctahedra, edges with six equivalent PtTa4Pt8 cuboctahedra, faces with four equivalent TaPt12 cuboctahedra, and faces with twelve equivalent PtTa4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.80–2.87 Å. In the second Pt site, Pt is bonded in a distorted see-saw-like geometry to four equivalent Ta and eight equivalent Pt atoms.},
doi = {10.17188/1205206},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}