Title: Materials Data on LiFe2(PO4)2 by Materials Project

Abstract

LiFe2(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.22–2.67 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.93 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.76 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.91 Å) Li–O bond length. In the fifth 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 2.18–2.67 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.72 Å. There are twelve inequivalent Fe+2.50+ sites. In the first Fe+2.50+more » site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.93 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.93 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.93 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. In the ninth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.93 Å. In the tenth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. In the eleventh Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.93 Å. In the twelfth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom.« less

Authors:

The Materials Project

Publication Date:

Fri Jul 21 00:00:00 EDT 2017

Other Number(s):

mp-768329

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

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

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; LiFe2(PO4)2; Fe-Li-O-P

OSTI Identifier:

1298368

DOI:

https://doi.org/10.17188/1298368