Materials Data on LiV2CoO6 by Materials Project

Abstract

LiV2CoO6 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one LiV2CoO6 ribbon oriented in the (1, 1, 1) direction. Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.11 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.41 Å) V–O bond length. In the second V+4.50+ site, V+4.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.50–2.08 Å. Co2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.30 Å) and one longer (1.50 Å) Co–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one V+4.50+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Li1+ and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.50+ atom.