DOI: 10.17188/1288022
title: Materials Data on Li3Ti3Fe(PO4)6 by Materials Project

description: LiO2Li2Ti3Fe(P3O11)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one lithium hydroxide monohydrate molecule and one Li2Ti3Fe(P3O11)2 framework. In the Li2Ti3Fe(P3O11)2 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.50 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one P5+ and four O2- atoms. The Li–P bond length is 1.94 Å. There are a spread of Li–O bond distances ranging from 1.37–2.47 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.43 Å) and one longer (1.60 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.05 Å. In the third Ti4+ site, Ti4+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.43 Å) and one longer (1.53 Å) Ti–O bond length. Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.21 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.16–2.22 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 1.26–1.87 Å. In the third P5+ site, P5+ is bonded in a 5-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.58–2.33 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 1.63–1.78 Å. In the fifth 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 1.40–2.27 Å. In the sixth P5+ site, P5+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) P–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. 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 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one P5+ atom.