U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiAlPO4F by Materials Project
Abstract
LiAlPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. The Li–F bond length is 1.95 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. All Al–O bond lengths are 1.89 Å. Both Al–F bond lengths are 1.86 Å. In the second Al3+ site, Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.86 Å) and two longer (1.90 Å) Al–O bond length. Both Al–F bond lengths are 1.86 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spreadmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-41795
- 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; LiAlPO4F; Al-F-Li-O-P
- OSTI Identifier:
- 1207926
- DOI:
- https://doi.org/10.17188/1207926
Citation Formats
The Materials Project. Materials Data on LiAlPO4F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207926.
The Materials Project. Materials Data on LiAlPO4F by Materials Project. United States. doi:https://doi.org/10.17188/1207926
The Materials Project. 2020.
"Materials Data on LiAlPO4F by Materials Project". United States. doi:https://doi.org/10.17188/1207926. https://www.osti.gov/servlets/purl/1207926. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1207926,
title = {Materials Data on LiAlPO4F by Materials Project},
author = {The Materials Project},
abstractNote = {LiAlPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. The Li–F bond length is 1.95 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. All Al–O bond lengths are 1.89 Å. Both Al–F bond lengths are 1.86 Å. In the second Al3+ site, Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.86 Å) and two longer (1.90 Å) Al–O bond length. Both Al–F bond lengths are 1.86 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P5+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Al3+ atoms.},
doi = {10.17188/1207926},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}