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Title: Materials Data on LiNi(PS3)2 by Materials Project

Abstract

LiNi(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one LiNi(PS3)2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share edges with three equivalent NiS6 octahedra. There are four shorter (2.61 Å) and two longer (2.64 Å) Li–S bond lengths. Ni1+ 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 2.36–2.43 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni1+, and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-557500
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; LiNi(PS3)2; Li-Ni-P-S
OSTI Identifier:
1269871
DOI:
https://doi.org/10.17188/1269871

Citation Formats

The Materials Project. Materials Data on LiNi(PS3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269871.
The Materials Project. Materials Data on LiNi(PS3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1269871
The Materials Project. 2020. "Materials Data on LiNi(PS3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1269871. https://www.osti.gov/servlets/purl/1269871. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269871,
title = {Materials Data on LiNi(PS3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNi(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one LiNi(PS3)2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share edges with three equivalent NiS6 octahedra. There are four shorter (2.61 Å) and two longer (2.64 Å) Li–S bond lengths. Ni1+ 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 2.36–2.43 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni1+, and one P5+ atom.},
doi = {10.17188/1269871},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}