U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2Ni(PS3)2 by Materials Project
Abstract
Li2NiP2S6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share edges with three equivalent NiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.58–2.74 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–3.18 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with three equivalent LiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.41–2.53 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to two Li1+, one Ni2+,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-775433
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Li2Ni(PS3)2; Li-Ni-P-S
- OSTI Identifier:
- 1303130
- DOI:
- https://doi.org/10.17188/1303130
Citation Formats
The Materials Project. Materials Data on Li2Ni(PS3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1303130.
The Materials Project. Materials Data on Li2Ni(PS3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1303130
The Materials Project. 2020.
"Materials Data on Li2Ni(PS3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1303130. https://www.osti.gov/servlets/purl/1303130. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1303130,
title = {Materials Data on Li2Ni(PS3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2NiP2S6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share edges with three equivalent NiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.58–2.74 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–3.18 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with three equivalent LiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.41–2.53 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to two Li1+, one Ni2+, and one P4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni2+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to two Li1+, one Ni2+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Li1+, one Ni2+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Li1+, one Ni2+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Ni2+, and one P4+ atom.},
doi = {10.17188/1303130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}