Title: Materials Data on Li4TiFe3Sn2(PO4)6 by Materials Project

Abstract

Li4TiFe3Sn2(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 1.66–2.52 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one Fe2+ and six O2- atoms. The Li–Fe bond length is 1.86 Å. There are a spread of Li–O bond distances ranging from 2.17–2.49 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one Sn2+ and four O2- atoms. The Li–Sn bond length is 2.11 Å. There are a spread of Li–O bond distances ranging from 1.79–2.59 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 1.68–2.30 Å. Ti4+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) Ti–O bond length. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There aremore » a spread of Fe–O bond distances ranging from 1.31–2.55 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted single-bond geometry to one O2- atom. The Fe–O bond length is 1.47 Å. In the third Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.68–2.22 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.52 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted single-bond geometry to one P5+ and two O2- atoms. The Sn–P bond length is 1.98 Å. There are one shorter (1.77 Å) and one longer (2.65 Å) Sn–O bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to one Sn2+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–2.34 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 1.17–1.75 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 1.25–2.44 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 (1.55 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 1.12–2.22 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 1.41–2.34 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 Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like 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 distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe2+, one P5+, and one O2- atom. The O–O bond length is 1.80 Å. In the tenth O2- site, O2- is bonded in a 2-coordinate 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 an L-shaped geometry to one Fe2+ 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 Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one P5+ and one O2- atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ atom. In the nineteenth O2- site, O2- is bonded in a 3-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 Fe2+, 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 1-coordinate geometry to one Fe2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one P5+ atom.« less

Publication Date:

2019-01-11

Other Number(s):

mp-1177317

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Fe-Li-O-P-Sn-Ti; Li4TiFe3Sn2(PO4)6; crystal structure

OSTI Identifier:

1700002

DOI:

https://doi.org/10.17188/1700002