U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tb4Se3N2 by Materials Project
Abstract
Tb4N2Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to one N3- and five Se2- atoms. The Tb–N bond length is 2.17 Å. There are a spread of Tb–Se bond distances ranging from 2.84–3.25 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to three equivalent N3- and three Se2- atoms. There are one shorter (2.25 Å) and two longer (2.36 Å) Tb–N bond lengths. There are one shorter (3.01 Å) and two longer (3.07 Å) Tb–Se bond lengths. N3- is bonded to four Tb3+ atoms to form NTb4 tetrahedra that share a cornercorner with one SeTb6 octahedra, corners with seven equivalent SeTb5 square pyramids, corners with two equivalent NTb4 tetrahedra, edges with two equivalent SeTb6 octahedra, an edgeedge with one SeTb5 square pyramid, and edges with two equivalent NTb4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Tb3+ atoms to form SeTb5 square pyramids that share corners with two equivalent SeTb6 octahedra, corners with seven equivalent NTb4 tetrahedra,more »
- Publication Date:
- Other Number(s):
- mp-30291
- 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-Se-Tb; Tb4Se3N2; crystal structure
- OSTI Identifier:
- 1204715
- DOI:
- https://doi.org/10.17188/1204715
Citation Formats
Materials Data on Tb4Se3N2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204715.
Materials Data on Tb4Se3N2 by Materials Project. United States. doi:https://doi.org/10.17188/1204715
2020.
"Materials Data on Tb4Se3N2 by Materials Project". United States. doi:https://doi.org/10.17188/1204715. https://www.osti.gov/servlets/purl/1204715. Pub date:Thu Jul 16 04:00:00 UTC 2020
@article{osti_1204715,
title = {Materials Data on Tb4Se3N2 by Materials Project},
abstractNote = {Tb4N2Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to one N3- and five Se2- atoms. The Tb–N bond length is 2.17 Å. There are a spread of Tb–Se bond distances ranging from 2.84–3.25 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to three equivalent N3- and three Se2- atoms. There are one shorter (2.25 Å) and two longer (2.36 Å) Tb–N bond lengths. There are one shorter (3.01 Å) and two longer (3.07 Å) Tb–Se bond lengths. N3- is bonded to four Tb3+ atoms to form NTb4 tetrahedra that share a cornercorner with one SeTb6 octahedra, corners with seven equivalent SeTb5 square pyramids, corners with two equivalent NTb4 tetrahedra, edges with two equivalent SeTb6 octahedra, an edgeedge with one SeTb5 square pyramid, and edges with two equivalent NTb4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Tb3+ atoms to form SeTb5 square pyramids that share corners with two equivalent SeTb6 octahedra, corners with seven equivalent NTb4 tetrahedra, edges with three equivalent SeTb6 octahedra, edges with four equivalent SeTb5 square pyramids, and an edgeedge with one NTb4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. In the second Se2- site, Se2- is bonded to six Tb3+ atoms to form distorted SeTb6 octahedra that share corners with four equivalent SeTb5 square pyramids, corners with two equivalent NTb4 tetrahedra, edges with two equivalent SeTb6 octahedra, edges with six equivalent SeTb5 square pyramids, and edges with four equivalent NTb4 tetrahedra.},
doi = {10.17188/1204715},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}