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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiNi(PS3)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ni(PS3)2 by Materials Project

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.

36 MATERIALS SCIENCE↗