DOI: 10.17188/1305483
title: Materials Data on Li4TiNi3Sn2(PO4)6 by Materials Project

description: Li4TiNi3Sn2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.62–2.45 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one Ni2+ and six O2- atoms. The Li–Ni bond length is 1.85 Å. There are a spread of Li–O bond distances ranging from 2.13–2.48 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Sn2+ and four O2- atoms. The Li–Sn bond length is 2.03 Å. There are a spread of Li–O bond distances ranging from 1.61–2.71 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.58–2.28 Å. Ti4+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.30 Å) Ti–O bond length. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.20–2.51 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (2.26 Å) Ni–O bond length. In the third Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.61–2.26 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 2-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.57 Å. In the second Sn2+ site, Sn2+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.86 Å) and one longer (2.68 Å) Sn–O bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.37–2.32 Å. In the second 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 1.21–1.77 Å. In the third P5+ site, P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.28–2.38 Å. In the fourth P5+ site, P5+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.43 Å) and one longer (1.51 Å) P–O bond length. 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 1.10–2.24 Å. In the sixth 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 1.44–2.33 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Sn2+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ni2+, one P5+, and one O2- atom. The O–O bond length is 1.79 Å. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Ni2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one O2- atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Ni2+, one Sn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+ and one P5+ atom.