Materials Data on LiSiNiO4 by Materials Project

Abstract

LiNiSiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent NiO6 octahedra and corners with six equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There is two shorter (1.94 Å) and two longer (1.95 Å) Li–O bond length. Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent SiO6 octahedra. There are four shorter (1.91 Å) and two longer (2.11 Å) Ni–O bond lengths. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent SiO6 octahedra, and edges with four equivalent NiO6 octahedra. There is four shorter (1.80 Å) and two longer (1.82 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni3+, and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ni3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiSiNi2 tetrahedra.