U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ta2N3 by Materials Project
Abstract
Ta2N3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to seven N3- atoms to form a mixture of distorted edge and corner-sharing TaN7 pentagonal bipyramids. There are a spread of Ta–N bond distances ranging from 2.12–2.21 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded in a 7-coordinate geometry to eight N3- atoms. There are a spread of Ta–N bond distances ranging from 2.18–2.60 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ta+4.50+ atoms to form a mixture of distorted edge and corner-sharing NTa5 trigonal bipyramids. In the second N3- site, N3- is bonded to five Ta+4.50+ atoms to form a mixture of distorted edge and corner-sharing NTa5 square pyramids. In the third N3- site, N3- is bonded in a 4-coordinate geometry to five Ta+4.50+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1208406
- 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; Ta2N3; N-Ta
- OSTI Identifier:
- 1667334
- DOI:
- https://doi.org/10.17188/1667334
Citation Formats
The Materials Project. Materials Data on Ta2N3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1667334.
The Materials Project. Materials Data on Ta2N3 by Materials Project. United States. doi:https://doi.org/10.17188/1667334
The Materials Project. 2020.
"Materials Data on Ta2N3 by Materials Project". United States. doi:https://doi.org/10.17188/1667334. https://www.osti.gov/servlets/purl/1667334. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1667334,
title = {Materials Data on Ta2N3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta2N3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to seven N3- atoms to form a mixture of distorted edge and corner-sharing TaN7 pentagonal bipyramids. There are a spread of Ta–N bond distances ranging from 2.12–2.21 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded in a 7-coordinate geometry to eight N3- atoms. There are a spread of Ta–N bond distances ranging from 2.18–2.60 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ta+4.50+ atoms to form a mixture of distorted edge and corner-sharing NTa5 trigonal bipyramids. In the second N3- site, N3- is bonded to five Ta+4.50+ atoms to form a mixture of distorted edge and corner-sharing NTa5 square pyramids. In the third N3- site, N3- is bonded in a 4-coordinate geometry to five Ta+4.50+ atoms.},
doi = {10.17188/1667334},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}