U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nd3AlNiS7 by Materials Project
Abstract
Nd3NiAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.05 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.45 Å) and three longer (2.55 Å) Ni–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Ni2+ atoms.
- Publication Date:
- Other Number(s):
- mp-975614
- 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; Al-Nd-Ni-S; Nd3AlNiS7; crystal structure
- OSTI Identifier:
- 1314844
- DOI:
- https://doi.org/10.17188/1314844
Citation Formats
Materials Data on Nd3AlNiS7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1314844.
Materials Data on Nd3AlNiS7 by Materials Project. United States. doi:https://doi.org/10.17188/1314844
2020.
"Materials Data on Nd3AlNiS7 by Materials Project". United States. doi:https://doi.org/10.17188/1314844. https://www.osti.gov/servlets/purl/1314844. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1314844,
title = {Materials Data on Nd3AlNiS7 by Materials Project},
abstractNote = {Nd3NiAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.05 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.45 Å) and three longer (2.55 Å) Ni–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Ni2+ atoms.},
doi = {10.17188/1314844},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}