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Title: Materials Data on BaSiTc2 by Materials Project

Abstract

BaTc2Si crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to ten Tc3- atoms to form distorted BaTc10 tetrahedra that share corners with six equivalent BaTc10 tetrahedra, corners with twelve equivalent TcBa4Tc4 tetrahedra, faces with four equivalent TcBa4Tc4 tetrahedra, and faces with twelve equivalent BaTc10 tetrahedra. There are four shorter (2.94 Å) and six longer (3.39 Å) Ba–Tc bond lengths. There are two inequivalent Tc3- sites. In the first Tc3- site, Tc3- is bonded in a 8-coordinate geometry to six equivalent Ba2+, four equivalent Tc3-, and four equivalent Si4+ atoms. All Tc–Tc bond lengths are 2.94 Å. All Tc–Si bond lengths are 2.94 Å. In the second Tc3- site, Tc3- is bonded to four equivalent Ba2+ and four equivalent Tc3- atoms to form distorted TcBa4Tc4 tetrahedra that share corners with twelve equivalent BaTc10 tetrahedra, edges with twelve equivalent TcBa4Tc4 tetrahedra, and faces with four equivalent BaTc10 tetrahedra. Si4+ is bonded in a 4-coordinate geometry to four equivalent Tc3- atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-631504
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; BaSiTc2; Ba-Si-Tc
OSTI Identifier:
1279193
DOI:
10.17188/1279193

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaSiTc2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279193.
Persson, Kristin, & Project, Materials. Materials Data on BaSiTc2 by Materials Project. United States. doi:10.17188/1279193.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaSiTc2 by Materials Project". United States. doi:10.17188/1279193. https://www.osti.gov/servlets/purl/1279193. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1279193,
title = {Materials Data on BaSiTc2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaTc2Si crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to ten Tc3- atoms to form distorted BaTc10 tetrahedra that share corners with six equivalent BaTc10 tetrahedra, corners with twelve equivalent TcBa4Tc4 tetrahedra, faces with four equivalent TcBa4Tc4 tetrahedra, and faces with twelve equivalent BaTc10 tetrahedra. There are four shorter (2.94 Å) and six longer (3.39 Å) Ba–Tc bond lengths. There are two inequivalent Tc3- sites. In the first Tc3- site, Tc3- is bonded in a 8-coordinate geometry to six equivalent Ba2+, four equivalent Tc3-, and four equivalent Si4+ atoms. All Tc–Tc bond lengths are 2.94 Å. All Tc–Si bond lengths are 2.94 Å. In the second Tc3- site, Tc3- is bonded to four equivalent Ba2+ and four equivalent Tc3- atoms to form distorted TcBa4Tc4 tetrahedra that share corners with twelve equivalent BaTc10 tetrahedra, edges with twelve equivalent TcBa4Tc4 tetrahedra, and faces with four equivalent BaTc10 tetrahedra. Si4+ is bonded in a 4-coordinate geometry to four equivalent Tc3- atoms.},
doi = {10.17188/1279193},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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