Materials Data on LiFeP2O7 by Materials Project

Abstract

LiFeP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one Fe3+ and three O2- atoms. The Li–Fe bond length is 1.93 Å. There are a spread of Li–O bond distances ranging from 1.58–2.36 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Fe3+ and three O2- atoms. The Li–Fe bond length is 2.01 Å. There are a spread of Li–O bond distances ranging from 1.79–2.66 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Li1+ and five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.55 Å. In the second Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.56–2.20 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.11–2.49 Å. In the second 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 1.22–1.82 Å. In the third 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 1.21–1.85 Å. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.04–2.10 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Fe3+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one P5+, and one O2- atom. The O–O bond length is 1.72 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+ and one O2- atom. The O–O bond length is 1.70 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one O2- atom. The O–O bond length is 1.68 Å. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one P5+, and one O2- atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one P5+, and one O2- atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.