Title: Materials Data on Li3FePCO7 by Materials Project

Abstract

Li3FeCO3PO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first 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 1.93–2.20 Å. In the second 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 1.92–2.57 Å. In the third 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 2.13–2.36 Å. In the fourth 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 2.04–2.41 Å. 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 2.04–2.43 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four PO4 tetrahedra and corners with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.02–2.40more » Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 69–89°. There are a spread of Li–O bond distances ranging from 2.10–2.44 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 68–89°. There are a spread of Li–O bond distances ranging from 2.10–2.44 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 89°. There are a spread of Li–O bond distances ranging from 2.07–2.38 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 88°. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. In the eleventh 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 1.92–2.59 Å. In the twelfth 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 1.93–2.22 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 2.07–2.23 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.39 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.36 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.30 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two FeO6 octahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–61°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one C4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Fe2+, and one C4+ atom to form distorted edge-sharing OLi2FeC tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Fe2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one C4+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form edge-sharing OLi3C tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Fe2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Fe2+, and one P5+ atom to form distorted edge-sharing OLiFe2P tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted edge-sharing OLi2FeP tetrahedra. In the fifteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form edge-sharing OLi3P tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form edge-sharing OLi2FeP tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Fe2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form edge-sharing OLi3C tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Fe2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Fe2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to three Li1+ and one C4+ atom to form edge-sharing OLi3C tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe2+, and one C4+ atom.« less

Authors:

The Materials Project

Publication Date:

Fri Jul 21 00:00:00 EDT 2017

Other Number(s):

mp-767888

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; Li3FePCO7; C-Fe-Li-O-P

OSTI Identifier:

1297993

DOI:

https://doi.org/10.17188/1297993