U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr3(TaN3)2 by Materials Project
Abstract
Pr3(TaN3)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.43–2.90 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Pr–N bond lengths are 2.65 Å. Ta+4.50+ is bonded to five N3- atoms to form corner-sharing TaN5 square pyramids. There are one shorter (1.96 Å) and four longer (2.06 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ and two equivalent Ta+4.50+ atoms to form a mixture of distorted edge, face, and corner-sharing NPr4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Ta+4.50+ atom.
- Publication Date:
- Other Number(s):
- mp-1205481
- 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; N-Pr-Ta; Pr3(TaN3)2; crystal structure
- OSTI Identifier:
- 1698591
- DOI:
- https://doi.org/10.17188/1698591
Citation Formats
Materials Data on Pr3(TaN3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698591.
Materials Data on Pr3(TaN3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1698591
2020.
"Materials Data on Pr3(TaN3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1698591. https://www.osti.gov/servlets/purl/1698591. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1698591,
title = {Materials Data on Pr3(TaN3)2 by Materials Project},
abstractNote = {Pr3(TaN3)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.43–2.90 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Pr–N bond lengths are 2.65 Å. Ta+4.50+ is bonded to five N3- atoms to form corner-sharing TaN5 square pyramids. There are one shorter (1.96 Å) and four longer (2.06 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ and two equivalent Ta+4.50+ atoms to form a mixture of distorted edge, face, and corner-sharing NPr4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Ta+4.50+ atom.},
doi = {10.17188/1698591},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}