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Materials Data on Tb3S3N by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1192946· OSTI ID:1192946
Tb3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four S2- atoms. Both Tb–N bond lengths are 2.30 Å. There are a spread of Tb–S bond distances ranging from 2.78–2.94 Å. In the second Tb3+ site, Tb3+ is bonded in a 1-coordinate geometry to one N3- and six S2- atoms. The Tb–N bond length is 2.27 Å. There are a spread of Tb–S bond distances ranging from 2.73–3.08 Å. In the third Tb3+ site, Tb3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing TbS5N octahedra. The Tb–N bond length is 2.19 Å. There are a spread of Tb–S bond distances ranging from 2.75–3.03 Å. N3- is bonded to four Tb3+ atoms to form NTb4 tetrahedra that share corners with two equivalent STb5 square pyramids, corners with two equivalent NTb4 tetrahedra, and edges with three equivalent STb5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the third S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with two equivalent NTb4 tetrahedra, edges with four equivalent STb5 square pyramids, and edges with three equivalent NTb4 tetrahedra.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1192946
Report Number(s):
mp-18164
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
N-S-Tb
Tb3S3N
crystal structure