Materials Data on LiFeF3 by Materials Project
LiFeF3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF6 octahedra and corners with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–F bond distances ranging from 1.82–1.93 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.98–2.16 Å. In the third Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Li–F bond lengths are 1.88 Å. In the fourth Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form corner-sharing LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Li–F bond lengths are 1.89 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Fe–F bond distances ranging from 2.16–2.68 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra. There are a spread of Fe–F bond distances ranging from 2.04–2.14 Å. In the third Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Fe–F bond distances ranging from 2.04–2.42 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the third F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1305245
- Report Number(s):
- mp-777683
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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