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Title: Materials Data on Li7Fe4(PO4)6 by Materials Project

Abstract

Li7Fe4(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the second 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 1.94–2.48 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 2.03–2.54 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 1.89–2.33 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. Themore » corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the sixth 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 1.98–2.37 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.23 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. 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 FeO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–52°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–58°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.75+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Fe+2.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi2FeP trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one P5+ atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi2FeP trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.75+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.75+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1177121
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; Li7Fe4(PO4)6; Fe-Li-O-P
OSTI Identifier:
1679189
DOI:
https://doi.org/10.17188/1679189

Citation Formats

The Materials Project. Materials Data on Li7Fe4(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679189.
The Materials Project. Materials Data on Li7Fe4(PO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1679189
The Materials Project. 2020. "Materials Data on Li7Fe4(PO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1679189. https://www.osti.gov/servlets/purl/1679189. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1679189,
title = {Materials Data on Li7Fe4(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li7Fe4(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the second 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 1.94–2.48 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 2.03–2.54 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 1.89–2.33 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the sixth 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 1.98–2.37 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.23 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. 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 FeO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–52°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–58°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.75+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Fe+2.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi2FeP trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one P5+ atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi2FeP trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.75+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.75+, and one P5+ atom.},
doi = {10.17188/1679189},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}