Materials Data on Li3V2(NiO4)2 by Materials Project

Abstract

LiVO2(LiNiO2)2VO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one vanadium;dihydrate molecule; one LiVO2 ribbon oriented in the (1, 1, 1) direction; and two LiNiO2 sheets oriented in the (0, -1, 1) direction. In the LiVO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.68 Å. V+4.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both V–O bond lengths are 1.35 Å. O2- is bonded in a 2-coordinate geometry to one Li1+ and one V+4.50+ atom. In each LiNiO2 sheet, Li1+ is bonded in a linear geometry to two O2- atoms. Both Li–O bond lengths are 1.52 Å. Ni2+ is bonded in a linear geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.51–6.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Ni2+ atoms.