U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nd4S3NCl3 by Materials Project
Abstract
Nd4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Nd–N bond length is 2.37 Å. All Nd–S bond lengths are 2.80 Å. All Nd–Cl bond lengths are 3.32 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Nd–N bond length is 2.29 Å. There are two shorter (2.88 Å) and two longer (3.23 Å) Nd–S bond lengths. There are one shorter (2.92 Å) and two longer (2.98 Å) Nd–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Nd3+ atoms. S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Nd3+ atoms.
- Publication Date:
- Other Number(s):
- mp-559514
- 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; Cl-N-Nd-S; Nd4S3NCl3; crystal structure
- OSTI Identifier:
- 1270895
- DOI:
- https://doi.org/10.17188/1270895
Citation Formats
Materials Data on Nd4S3NCl3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270895.
Materials Data on Nd4S3NCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1270895
2020.
"Materials Data on Nd4S3NCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1270895. https://www.osti.gov/servlets/purl/1270895. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1270895,
title = {Materials Data on Nd4S3NCl3 by Materials Project},
abstractNote = {Nd4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Nd–N bond length is 2.37 Å. All Nd–S bond lengths are 2.80 Å. All Nd–Cl bond lengths are 3.32 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Nd–N bond length is 2.29 Å. There are two shorter (2.88 Å) and two longer (3.23 Å) Nd–S bond lengths. There are one shorter (2.92 Å) and two longer (2.98 Å) Nd–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Nd3+ atoms. S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Nd3+ atoms.},
doi = {10.17188/1270895},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}