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Title: Materials Data on AlHO2 by Materials Project

Abstract

AlOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.73–2.25 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Al3+ and one H1+ atom. In the second O2- site, O2- is bonded to four Al3+ atoms to form corner-sharing OAl4 tetrahedra. In the third O2- site, O2- is bonded in amore » trigonal planar geometry to two equivalent Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-625075
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; AlHO2; Al-H-O
OSTI Identifier:
1278294
DOI:
10.17188/1278294

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AlHO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278294.
Persson, Kristin, & Project, Materials. Materials Data on AlHO2 by Materials Project. United States. doi:10.17188/1278294.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on AlHO2 by Materials Project". United States. doi:10.17188/1278294. https://www.osti.gov/servlets/purl/1278294. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1278294,
title = {Materials Data on AlHO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AlOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.73–2.25 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Al3+ and one H1+ atom. In the second O2- site, O2- is bonded to four Al3+ atoms to form corner-sharing OAl4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom.},
doi = {10.17188/1278294},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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