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Title: Materials Data on LaTcN3 by Materials Project

Abstract

LaTcN3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.61–3.03 Å. Tc6+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Tc–N bond distances ranging from 1.85–2.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to two equivalent La3+, one Tc6+, and one N3- atom. The N–N bond length is 1.25 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent La3+, one Tc6+, and one N3- atom. In the third N3- site, N3- is bonded to four equivalent La3+ and two equivalent Tc6+ atoms to form a mixture of distorted face, edge, and corner-sharing NLa4Tc2 octahedra. The corner-sharing octahedral tilt angles are 61°. In the fourth N3- site, N3- is bonded to four equivalent La3+ and two equivalent Tc6+ atoms to form a mixture of face, edge, and corner-sharing NLa4Tc2 octahedra. The corner-sharing octahedral tilt angles are 61°.

Publication Date:
Other Number(s):
mp-989406
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; LaTcN3; La-N-Tc
OSTI Identifier:
1316798
DOI:
https://doi.org/10.17188/1316798

Citation Formats

The Materials Project. Materials Data on LaTcN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316798.
The Materials Project. Materials Data on LaTcN3 by Materials Project. United States. doi:https://doi.org/10.17188/1316798
The Materials Project. 2020. "Materials Data on LaTcN3 by Materials Project". United States. doi:https://doi.org/10.17188/1316798. https://www.osti.gov/servlets/purl/1316798. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1316798,
title = {Materials Data on LaTcN3 by Materials Project},
author = {The Materials Project},
abstractNote = {LaTcN3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.61–3.03 Å. Tc6+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Tc–N bond distances ranging from 1.85–2.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to two equivalent La3+, one Tc6+, and one N3- atom. The N–N bond length is 1.25 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent La3+, one Tc6+, and one N3- atom. In the third N3- site, N3- is bonded to four equivalent La3+ and two equivalent Tc6+ atoms to form a mixture of distorted face, edge, and corner-sharing NLa4Tc2 octahedra. The corner-sharing octahedral tilt angles are 61°. In the fourth N3- site, N3- is bonded to four equivalent La3+ and two equivalent Tc6+ atoms to form a mixture of face, edge, and corner-sharing NLa4Tc2 octahedra. The corner-sharing octahedral tilt angles are 61°.},
doi = {10.17188/1316798},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}