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

Title: Materials Data on Na3Tc by Materials Project

Abstract

Na3Tc is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent Tc3- atoms to form NaTc4 tetrahedra that share corners with twelve equivalent NaTc6 octahedra, corners with sixteen equivalent NaTc4 tetrahedra, edges with six equivalent NaTc4 tetrahedra, and faces with four equivalent NaTc6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Na–Tc bond lengths are 3.28 Å. In the second Na1+ site, Na1+ is bonded to six equivalent Tc3- atoms to form NaTc6 octahedra that share corners with six equivalent NaTc6 octahedra, corners with twenty-four equivalent NaTc4 tetrahedra, edges with twelve equivalent NaTc6 octahedra, and faces with eight equivalent NaTc4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Tc bond lengths are 3.78 Å. Tc3- is bonded in a body-centered cubic geometry to fourteen Na1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1185997
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; Na3Tc; Na-Tc
OSTI Identifier:
1683641
DOI:
https://doi.org/10.17188/1683641

Citation Formats

The Materials Project. Materials Data on Na3Tc by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683641.
The Materials Project. Materials Data on Na3Tc by Materials Project. United States. doi:https://doi.org/10.17188/1683641
The Materials Project. 2020. "Materials Data on Na3Tc by Materials Project". United States. doi:https://doi.org/10.17188/1683641. https://www.osti.gov/servlets/purl/1683641. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1683641,
title = {Materials Data on Na3Tc by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Tc is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent Tc3- atoms to form NaTc4 tetrahedra that share corners with twelve equivalent NaTc6 octahedra, corners with sixteen equivalent NaTc4 tetrahedra, edges with six equivalent NaTc4 tetrahedra, and faces with four equivalent NaTc6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Na–Tc bond lengths are 3.28 Å. In the second Na1+ site, Na1+ is bonded to six equivalent Tc3- atoms to form NaTc6 octahedra that share corners with six equivalent NaTc6 octahedra, corners with twenty-four equivalent NaTc4 tetrahedra, edges with twelve equivalent NaTc6 octahedra, and faces with eight equivalent NaTc4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Tc bond lengths are 3.78 Å. Tc3- is bonded in a body-centered cubic geometry to fourteen Na1+ atoms.},
doi = {10.17188/1683641},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}