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Title: 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 » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-41795
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiAlPO4F; Al-F-Li-O-P
OSTI Identifier:
1207926
DOI:
10.17188/1207926

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiAlPO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207926.
Persson, Kristin, & Project, Materials. Materials Data on LiAlPO4F by Materials Project. United States. doi:10.17188/1207926.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiAlPO4F by Materials Project". United States. doi: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 = {Persson, Kristin and Project, Materials},
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}
}

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