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Title: Materials Data on Tc3Pd by Materials Project

Abstract

Tc3Pd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Tc+0.67- sites. In the first Tc+0.67- site, Tc+0.67- is bonded to eight Tc+0.67- and four equivalent Pd2+ atoms to form distorted TcTc8Pd4 cuboctahedra that share corners with four equivalent PdTc12 cuboctahedra, corners with fourteen TcTc8Pd4 cuboctahedra, edges with six equivalent PdTc12 cuboctahedra, edges with twelve TcTc8Pd4 cuboctahedra, faces with four equivalent PdTc12 cuboctahedra, and faces with sixteen TcTc8Pd4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.64–2.91 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) Tc–Pd bond lengths. In the second Tc+0.67- site, Tc+0.67- is bonded to eight equivalent Tc+0.67- and four equivalent Pd2+ atoms to form distorted TcTc8Pd4 cuboctahedra that share corners with four equivalent PdTc12 cuboctahedra, corners with fourteen TcTc8Pd4 cuboctahedra, edges with six equivalent PdTc12 cuboctahedra, edges with twelve equivalent TcTc8Pd4 cuboctahedra, faces with four equivalent PdTc12 cuboctahedra, and faces with sixteen TcTc8Pd4 cuboctahedra. There are two shorter (2.77 Å) and two longer (2.78 Å) Tc–Pd bond lengths. In the third Tc+0.67- site, Tc+0.67- is bonded to eight equivalent Tc+0.67- and four equivalent Pd2+ atoms to form distorted TcTc8Pd4more » cuboctahedra that share corners with four equivalent PdTc12 cuboctahedra, corners with fourteen TcTc8Pd4 cuboctahedra, edges with six equivalent PdTc12 cuboctahedra, edges with twelve equivalent TcTc8Pd4 cuboctahedra, faces with four equivalent PdTc12 cuboctahedra, and faces with sixteen TcTc8Pd4 cuboctahedra. There are two shorter (2.77 Å) and two longer (2.78 Å) Tc–Pd bond lengths. Pd2+ is bonded to twelve Tc+0.67- atoms to form PdTc12 cuboctahedra that share corners with six equivalent PdTc12 cuboctahedra, corners with twelve TcTc8Pd4 cuboctahedra, edges with eighteen TcTc8Pd4 cuboctahedra, faces with eight equivalent PdTc12 cuboctahedra, and faces with twelve TcTc8Pd4 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-861610
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Tc3Pd; Pd-Tc
OSTI Identifier:
1309223
DOI:
https://doi.org/10.17188/1309223

Citation Formats

The Materials Project. Materials Data on Tc3Pd by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1309223.
The Materials Project. Materials Data on Tc3Pd by Materials Project. United States. doi:https://doi.org/10.17188/1309223
The Materials Project. 2020. "Materials Data on Tc3Pd by Materials Project". United States. doi:https://doi.org/10.17188/1309223. https://www.osti.gov/servlets/purl/1309223. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1309223,
title = {Materials Data on Tc3Pd by Materials Project},
author = {The Materials Project},
abstractNote = {Tc3Pd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Tc+0.67- sites. In the first Tc+0.67- site, Tc+0.67- is bonded to eight Tc+0.67- and four equivalent Pd2+ atoms to form distorted TcTc8Pd4 cuboctahedra that share corners with four equivalent PdTc12 cuboctahedra, corners with fourteen TcTc8Pd4 cuboctahedra, edges with six equivalent PdTc12 cuboctahedra, edges with twelve TcTc8Pd4 cuboctahedra, faces with four equivalent PdTc12 cuboctahedra, and faces with sixteen TcTc8Pd4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.64–2.91 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) Tc–Pd bond lengths. In the second Tc+0.67- site, Tc+0.67- is bonded to eight equivalent Tc+0.67- and four equivalent Pd2+ atoms to form distorted TcTc8Pd4 cuboctahedra that share corners with four equivalent PdTc12 cuboctahedra, corners with fourteen TcTc8Pd4 cuboctahedra, edges with six equivalent PdTc12 cuboctahedra, edges with twelve equivalent TcTc8Pd4 cuboctahedra, faces with four equivalent PdTc12 cuboctahedra, and faces with sixteen TcTc8Pd4 cuboctahedra. There are two shorter (2.77 Å) and two longer (2.78 Å) Tc–Pd bond lengths. In the third Tc+0.67- site, Tc+0.67- is bonded to eight equivalent Tc+0.67- and four equivalent Pd2+ atoms to form distorted TcTc8Pd4 cuboctahedra that share corners with four equivalent PdTc12 cuboctahedra, corners with fourteen TcTc8Pd4 cuboctahedra, edges with six equivalent PdTc12 cuboctahedra, edges with twelve equivalent TcTc8Pd4 cuboctahedra, faces with four equivalent PdTc12 cuboctahedra, and faces with sixteen TcTc8Pd4 cuboctahedra. There are two shorter (2.77 Å) and two longer (2.78 Å) Tc–Pd bond lengths. Pd2+ is bonded to twelve Tc+0.67- atoms to form PdTc12 cuboctahedra that share corners with six equivalent PdTc12 cuboctahedra, corners with twelve TcTc8Pd4 cuboctahedra, edges with eighteen TcTc8Pd4 cuboctahedra, faces with eight equivalent PdTc12 cuboctahedra, and faces with twelve TcTc8Pd4 cuboctahedra.},
doi = {10.17188/1309223},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}