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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Fe(PS3)2 by Materials Project

Li2FeP2S6 crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent FeS6 octahedra and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Li–S bond lengths are 2.71 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share edges with three equivalent FeS6 octahedra and faces with two equivalent LiS6 octahedra. All Li–S bond lengths are 2.57 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent LiS6 octahedra and edges with three equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Fe–S bond lengths are 2.35 Å. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.06 Å. S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe(PS3)2 by Materials Project

Li2FeP2S6 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 FeS6 octahedra and faces with two equivalent LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.60–2.65 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent FeS6 octahedra and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are three shorter (2.71 Å) and three longer (2.72 Å) Li–S bond lengths. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent LiS6 octahedra and edges with three equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Fe–S bond distances ranging from 2.48–2.61 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 two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.05 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the second S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the third S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the fourth S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the fifth S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the sixth S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids.

36 MATERIALS SCIENCE↗