Materials Data on Li2Ni2S3 by Materials Project

Abstract

Li2Ni2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with five LiS6 octahedra, corners with six NiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with three NiS4 tetrahedra, edges with two equivalent LiS5 trigonal bipyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of Li–S bond distances ranging from 2.43–2.70 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight NiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, edges with three equivalent LiS6 octahedra, edges with four NiS4 tetrahedra, and faces with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.59–2.71 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six NiS4 tetrahedra, corners with six equivalent LiS5 trigonal bipyramids, edges with five LiS6 octahedra, and edges with six NiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.61–2.78 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with three LiS6 octahedra, corners with five NiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with three LiS6 octahedra, an edgeedge with one NiS4 tetrahedra, and edges with two equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Ni–S bond distances ranging from 2.17–2.25 Å. In the second Ni2+ site, Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four LiS6 octahedra, corners with three equivalent NiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, edges with two LiS6 octahedra, edges with two NiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of Ni–S bond distances ranging from 2.17–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni2+ atoms. In the third S2- site, S2- is bonded to four Li1+ and two Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing SLi4Ni2 pentagonal pyramids.