Materials Data on VCrP2(O4F)2 by Materials Project

Abstract

VCrP2(O4F)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one VCrP2(O4F)2 sheet oriented in the (1, 0, 0) direction. V5+ 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 2.14–2.42 Å. Both V–F bond lengths are 2.06 Å. Cr3+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Cr–O bond lengths are 1.99 Å. Both Cr–F bond lengths are 1.84 Å. P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.92 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one F1- atom. The O–F bond length is 1.65 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one P5+, and one F1- atom. The O–F bond length is 2.28 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. F1- is bonded in a 3-coordinate geometry to one V5+, one Cr3+, and two O2- atoms.