Materials Data on Li4VO3F2 by Materials Project

Abstract

Li4VO3F2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Li4VO3F2 ribbon oriented in the (4, 7, 1) direction. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The Li–O bond length is 1.91 Å. The Li–F bond length is 1.91 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.56 Å) and one longer (1.73 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.96 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The Li–O bond length is 1.78 Å. The Li–F bond length is 1.86 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The Li–O bond length is 2.02 Å. The Li–F bond length is 1.80 Å. In the sixth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (2.11 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.93 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.74 Å) and one longer (1.88 Å) Li–F bond length. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The V–O bond length is 1.61 Å. The V–F bond length is 1.97 Å. In the second V4+ site, V4+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.68 Å) and one longer (1.80 Å) V–F bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two Li1+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one V4+ atom.