Materials Data on Li2Ni(PS3)2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1303130· OSTI ID:1303130

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1303130
• Report Number(s): mp-775433
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Ni-P-S
Li2Ni(PS3)2
crystal structure