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Title: 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 » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-30291
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; Tb4Se3N2; N-Se-Tb
OSTI Identifier:
1204715
DOI:
https://doi.org/10.17188/1204715

Citation Formats

The Materials Project. Materials Data on Tb4Se3N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204715.
The Materials Project. Materials Data on Tb4Se3N2 by Materials Project. United States. doi:https://doi.org/10.17188/1204715
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1204715,
title = {Materials Data on Tb4Se3N2 by Materials Project},
author = {The 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}
}