Materials Data on Li2MnVP2(O4F)2 by Materials Project

Abstract

Li2VMnP2(O4F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 1-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.22–2.80 Å. The Li–F bond length is 2.03 Å. V4+ is bonded in a distorted hexagonal bipyramidal geometry to six O2- and two equivalent F1- atoms. There are a spread of V–O bond distances ranging from 2.38–2.57 Å. Both V–F bond lengths are 2.12 Å. Mn2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Mn–O bond lengths are 1.99 Å. Both Mn–F bond lengths are 1.98 Å. P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.20–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V4+, one P5+, and one F1- atom. The O–F bond length is 1.80 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, one V4+, and one P5+ atom. F1- is bonded in a 4-coordinate geometry to one Li1+, one V4+, one Mn2+, and one O2- atom.