U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr3AlNiS7 by Materials Project
Abstract
Pr3NiAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.04 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.43 Å) and three longer (2.56 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 (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent Ni2+ atoms to form distorted SPr3Ni2 square pyramids that share corners with two equivalent SPr3Ni2 square pyramids, corners with three equivalent SPr3Al tetrahedra, edges with four equivalent SPr3Ni2 square pyramids, and faces with two equivalent SPr3Ni2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Al3+ atom. In the third S2- site, S2- is bonded to three equivalent Pr3+ and one Al3+ atom to form distorted corner-sharing SPr3Al tetrahedra.
- Publication Date:
- Other Number(s):
- mp-1191447
- 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-Ni-Pr-S; Pr3AlNiS7; crystal structure
- OSTI Identifier:
- 1699896
- DOI:
- https://doi.org/10.17188/1699896
Citation Formats
Materials Data on Pr3AlNiS7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699896.
Materials Data on Pr3AlNiS7 by Materials Project. United States. doi:https://doi.org/10.17188/1699896
2020.
"Materials Data on Pr3AlNiS7 by Materials Project". United States. doi:https://doi.org/10.17188/1699896. https://www.osti.gov/servlets/purl/1699896. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1699896,
title = {Materials Data on Pr3AlNiS7 by Materials Project},
abstractNote = {Pr3NiAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.04 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.43 Å) and three longer (2.56 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 (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent Ni2+ atoms to form distorted SPr3Ni2 square pyramids that share corners with two equivalent SPr3Ni2 square pyramids, corners with three equivalent SPr3Al tetrahedra, edges with four equivalent SPr3Ni2 square pyramids, and faces with two equivalent SPr3Ni2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Al3+ atom. In the third S2- site, S2- is bonded to three equivalent Pr3+ and one Al3+ atom to form distorted corner-sharing SPr3Al tetrahedra.},
doi = {10.17188/1699896},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}