DOI: 10.17188/1300260
title: Materials Data on V3(PO4)2 by Materials Project

description: V3(PO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one V3(PO4)2 sheet oriented in the (0, -1, 1) direction. there are six inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 2.07–2.26 Å. In the second V2+ site, V2+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (2.12 Å) V–O bond length. In the third V2+ site, V2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.97–2.25 Å. In the fourth V2+ site, V2+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.29 Å) and one longer (2.25 Å) V–O bond length. In the fifth V2+ site, V2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 2.07–2.56 Å. In the sixth V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.94–2.47 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.32–1.62 Å. In the second 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 1.33–2.02 Å. In the third 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 1.28–1.89 Å. In the fourth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.45–1.83 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one V2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two V2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three V2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two V2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two V2+ atoms.