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Title: Materials Data on LiAlPHO5 by Materials Project

Abstract

LiAl(PO4)(OH) crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Al–O bond distances ranging from 1.87–1.94 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fivemore » inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P5+ atom. In the third 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 fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Al3+, and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-644409
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; LiAlPHO5; Al-H-Li-O-P
OSTI Identifier:
1280443
DOI:
https://doi.org/10.17188/1280443

Citation Formats

The Materials Project. Materials Data on LiAlPHO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280443.
The Materials Project. Materials Data on LiAlPHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1280443
The Materials Project. 2020. "Materials Data on LiAlPHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1280443. https://www.osti.gov/servlets/purl/1280443. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280443,
title = {Materials Data on LiAlPHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiAl(PO4)(OH) crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Al–O bond distances ranging from 1.87–1.94 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P5+ atom. In the third 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 fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Al3+, and one H1+ atom.},
doi = {10.17188/1280443},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}