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Title: Materials Data on Ta4N3 by Materials Project

Abstract

Ta4N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.16 Å) and two longer (2.20 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded to five N atoms to form a mixture of corner and edge-sharing TaN5 square pyramids. There are four shorter (2.21 Å) and one longer (2.27 Å) Ta–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to six Ta atoms to form a mixture of corner and edge-sharing NTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second N site, N is bonded to six Ta atoms to form a mixture of corner and edge-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-1218021
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; Ta4N3; N-Ta
OSTI Identifier:
1655598
DOI:
https://doi.org/10.17188/1655598

Citation Formats

The Materials Project. Materials Data on Ta4N3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655598.
The Materials Project. Materials Data on Ta4N3 by Materials Project. United States. doi:https://doi.org/10.17188/1655598
The Materials Project. 2020. "Materials Data on Ta4N3 by Materials Project". United States. doi:https://doi.org/10.17188/1655598. https://www.osti.gov/servlets/purl/1655598. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1655598,
title = {Materials Data on Ta4N3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta4N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.16 Å) and two longer (2.20 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded to five N atoms to form a mixture of corner and edge-sharing TaN5 square pyramids. There are four shorter (2.21 Å) and one longer (2.27 Å) Ta–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to six Ta atoms to form a mixture of corner and edge-sharing NTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second N site, N is bonded to six Ta atoms to form a mixture of corner and edge-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1655598},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}