U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LaTcN3 by Materials Project
Abstract
LaTcN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with six equivalent TcN4 tetrahedra and edges with two equivalent LaN6 octahedra. There are a spread of La–N bond distances ranging from 2.38–2.64 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to six N3- atoms. There are a spread of La–N bond distances ranging from 2.47–2.71 Å. Tc6+ is bonded to four N3- atoms to form TcN4 tetrahedra that share corners with three equivalent LaN6 octahedra and corners with two equivalent TcN4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–71°. There are a spread of Tc–N bond distances ranging from 1.80–1.92 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three La3+ and one Tc6+ atom. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Tc6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one La3+more »
- Publication Date:
- Other Number(s):
- mp-989619
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; La-N-Tc; LaTcN3; crystal structure
- OSTI Identifier:
- 1316912
- DOI:
- https://doi.org/10.17188/1316912
Citation Formats
Materials Data on LaTcN3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1316912.
Materials Data on LaTcN3 by Materials Project. United States. doi:https://doi.org/10.17188/1316912
2020.
"Materials Data on LaTcN3 by Materials Project". United States. doi:https://doi.org/10.17188/1316912. https://www.osti.gov/servlets/purl/1316912. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1316912,
title = {Materials Data on LaTcN3 by Materials Project},
abstractNote = {LaTcN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with six equivalent TcN4 tetrahedra and edges with two equivalent LaN6 octahedra. There are a spread of La–N bond distances ranging from 2.38–2.64 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to six N3- atoms. There are a spread of La–N bond distances ranging from 2.47–2.71 Å. Tc6+ is bonded to four N3- atoms to form TcN4 tetrahedra that share corners with three equivalent LaN6 octahedra and corners with two equivalent TcN4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–71°. There are a spread of Tc–N bond distances ranging from 1.80–1.92 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three La3+ and one Tc6+ atom. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Tc6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Tc6+ atoms.},
doi = {10.17188/1316912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}