Materials Data on LiNiSO4F by Materials Project

Abstract

LiNiSO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. The Li–F bond length is 1.84 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- and two equivalent F1- atoms to form NiO4F2 octahedra that share corners with two equivalent NiO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.08 Å) and two longer (2.13 Å) Ni–O bond lengths. Both Ni–F bond lengths are 1.97 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- and two equivalent F1- atoms to form NiO4F2 octahedra that share corners with two equivalent NiO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.09 Å) and two longer (2.10 Å) Ni–O bond lengths. Both Ni–F bond lengths are 1.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one S6+ atom. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ni2+ atoms.