U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NiPS3 by Materials Project
Abstract
NiPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NiPS3 sheet oriented in the (0, 0, 1) direction. Ni1+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. There are two shorter (2.43 Å) and four longer (2.44 Å) Ni–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni1+ and one P5+ atom.
- Publication Date:
- Other Number(s):
- mp-676040
- 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; Ni-P-S; NiPS3; crystal structure
- OSTI Identifier:
- 1282919
- DOI:
- https://doi.org/10.17188/1282919
Citation Formats
Materials Data on NiPS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1282919.
Materials Data on NiPS3 by Materials Project. United States. doi:https://doi.org/10.17188/1282919
2020.
"Materials Data on NiPS3 by Materials Project". United States. doi:https://doi.org/10.17188/1282919. https://www.osti.gov/servlets/purl/1282919. Pub date:Thu Jul 16 04:00:00 UTC 2020
@article{osti_1282919,
title = {Materials Data on NiPS3 by Materials Project},
abstractNote = {NiPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NiPS3 sheet oriented in the (0, 0, 1) direction. Ni1+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. There are two shorter (2.43 Å) and four longer (2.44 Å) Ni–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni1+ and one P5+ atom.},
doi = {10.17188/1282919},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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