Materials Data on LiV3O6 by Materials Project

Abstract

LiV3O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.36–2.46 Å. There are three inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.54 Å. In the second V+3.67+ site, V+3.67+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.44 Å) V–O bond length. In the third V+3.67+ site, V+3.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V+3.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one V+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three V+3.67+ atoms.