Title: Materials Data on Li11Fe5(OF11)2 by Materials Project

Abstract

Li11Fe5(OF11)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three LiOF5 octahedra, corners with four FeOF5 octahedra, and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Li–F bond distances ranging from 1.89–1.93 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with three LiF4 tetrahedra, edges with three LiF6 octahedra, and edges with three FeF6 octahedra. The Li–O bond length is 2.05 Å. There are a spread of Li–F bond distances ranging from 1.95–2.21 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two LiF6 octahedra, corners with four FeOF5 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one FeF6 octahedra, and edges with two LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of Li–F bond distances ranging from 1.95–2.47 Å. In the fourth Li1+more » site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two LiF6 octahedra, corners with three LiF4 tetrahedra, edges with three LiOF5 octahedra, and edges with three FeF6 octahedra. The corner-sharing octahedra tilt angles range from 8–57°. There are a spread of Li–F bond distances ranging from 1.95–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiOF5 octahedra, corners with four FeOF5 octahedra, and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Li–F bond distances ranging from 1.89–1.93 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF6 octahedra, corners with four FeF6 octahedra, and corners with two equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–F bond distances ranging from 1.89–1.92 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two LiF6 octahedra, corners with three LiF4 tetrahedra, edges with three LiOF5 octahedra, and edges with three FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are a spread of Li–F bond distances ranging from 2.00–2.09 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two LiF6 octahedra, corners with four FeOF5 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one FeF6 octahedra, and edges with two LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 9–57°. There are a spread of Li–F bond distances ranging from 1.98–2.44 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.12 Å. In the tenth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with three LiF4 tetrahedra, edges with three LiF6 octahedra, and edges with three FeOF5 octahedra. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 2.02–2.12 Å. In the eleventh Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with three LiOF5 octahedra, corners with four FeOF5 octahedra, and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–71°. The Li–O bond length is 1.95 Å. There are a spread of Li–F bond distances ranging from 1.88–1.94 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with two LiF6 octahedra, corners with four LiF4 tetrahedra, and edges with three LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 9–52°. The Fe–O bond length is 1.87 Å. There are a spread of Fe–F bond distances ranging from 1.95–2.07 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.84 Å) and one longer (1.90 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.53 Å. In the third Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four LiF4 tetrahedra, and edges with four LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Fe–F bond distances ranging from 1.92–2.00 Å. In the fourth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four LiF4 tetrahedra, and edges with four LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Fe–F bond distances ranging from 1.91–2.09 Å. In the fifth Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form distorted FeOF5 octahedra that share corners with two LiF6 octahedra, corners with four LiF4 tetrahedra, and edges with three LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. The Fe–O bond length is 1.91 Å. There are a spread of Fe–F bond distances ranging from 1.92–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form OLi2Fe2 tetrahedra that share a cornercorner with one FLi3Fe2 square pyramid, corners with two FLi3Fe tetrahedra, edges with two FLi3Fe2 square pyramids, and an edgeedge with one FLi3Fe tetrahedra. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded to three Li1+ and two Fe3+ atoms to form distorted FLi3Fe2 square pyramids that share a cornercorner with one OLi2Fe2 tetrahedra, a cornercorner with one FLi3Fe tetrahedra, edges with two equivalent FLi3Fe2 square pyramids, an edgeedge with one OLi2Fe2 tetrahedra, and edges with three FLi3Fe tetrahedra. In the fourth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form distorted FLi3Fe tetrahedra that share a cornercorner with one FLi3Fe2 square pyramid, corners with four FLi3Fe tetrahedra, edges with two FLi3Fe2 square pyramids, and an edgeedge with one OLi2Fe2 tetrahedra. In the fifth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form FLi3Fe tetrahedra that share a cornercorner with one FLi3Fe2 square pyramid, a cornercorner with one OLi2Fe2 tetrahedra, corners with three FLi3Fe tetrahedra, edges with two FLi3Fe2 square pyramids, and an edgeedge with one FLi3Fe tetrahedra. In the sixth F1- site, F1- is bonded to three Li1+ and two Fe3+ atoms to form distorted FLi3Fe2 square pyramids that share corners with two FLi3Fe tetrahedra, edges with two equivalent FLi3Fe2 square pyramids, an edgeedge with one OLi2Fe2 tetrahedra, and edges with three FLi3Fe tetrahedra. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the ninth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form FLi3Fe tetrahedra that share a cornercorner with one FLi3Fe2 square pyramid, a cornercorner with one FLi3Fe tetrahedra, a cornercorner with one FLi3Fe trigonal pyramid, edges with two FLi3Fe2 square pyramids, and an edgeedge with one FLi3Fe tetrahedra. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the twelfth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form distorted FLi3Fe tetrahedra that share corners with two FLi3Fe tetrahedra, an edgeedge with one FLi4Fe square pyramid, and an edgeedge with one FLi3Fe trigonal pyramid. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the fifteenth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and one Fe3+ atom. In the sixteenth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form distorted FLi3Fe trigonal pyramids that share corners with four FLi3Fe tetrahedra, an edgeedge with one FLi4Fe square pyramid, and an edgeedge with one FLi3Fe tetrahedra. In the seventeenth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form distorted FLi3Fe tetrahedra that share a cornercorner with one FLi4Fe square pyramid, a cornercorner with one OLi2Fe2 tetrahedra, a cornercorner with one FLi3Fe tetrahedra, corners with two equivalent FLi3Fe trigonal pyramids, an edgeedge with one FLi4Fe square pyramid, and an edgeedge with one FLi3Fe tetrahedra. In the eighteenth F1- site, F1- is bonded to four Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi4Fe square pyramids. In the nineteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the twentieth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the twenty-first F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form FLi3Fe tetrahedra that share a cornercorner with one FLi4Fe square pyramid, a cornercorner with one FLi3Fe tetrahedra, a cornercorner with one FLi3Fe trigonal pyramid, an edgeedge with one FLi4Fe square pyramid, and an edgeedge with one FLi3Fe tetrahedra. In the twenty-second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom.« less

Authors:

The Materials Project

Publication Date:

2020-04-29

Other Number(s):

mp-1178085

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; Li11Fe5(OF11)2; F-Fe-Li-O

OSTI Identifier:

1682710

DOI:

https://doi.org/10.17188/1682710