Materials Data on LiV2(PO4)3 by Materials Project

Abstract

LiV2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two LiPO5 clusters and one V2P2O7 ribbon oriented in the (0, 1, 0) direction. In each LiPO5 cluster, Li1+ is bonded in a 2-coordinate geometry to one P5+ and two O2- atoms. The Li–P bond length is 2.00 Å. There is one shorter (1.67 Å) and one longer (1.78 Å) Li–O bond length. P5+ is bonded in a 2-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.25–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the V2P2O7 ribbon, there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.49–2.12 Å. In the second V4+ site, V4+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.18–2.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.32–2.44 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one P5+, and one O2- atom. The O–O bond length is 1.90 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and one P5+ atom.