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Title: 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 » and two equivalent Tc6+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-989619
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; LaTcN3; La-N-Tc
OSTI Identifier:
1316912
DOI:
https://doi.org/10.17188/1316912

Citation Formats

The Materials Project. Materials Data on LaTcN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316912.
The Materials Project. Materials Data on LaTcN3 by Materials Project. United States. doi:https://doi.org/10.17188/1316912
The Materials Project. 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},
author = {The 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}
}