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Title: Materials Data on Al2H12(SeO5)3 by Materials Project

Abstract

Al2H12(SeO5)3 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted octahedral geometry to six O2- atoms. There is three shorter (1.86 Å) and three longer (2.01 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.88 Å) and three longer (1.98 Å) Al–O bond length. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There aremore » a spread of Se–O bond distances ranging from 1.68–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-740731
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; Al2H12(SeO5)3; Al-H-O-Se
OSTI Identifier:
1287934
DOI:
10.17188/1287934

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Al2H12(SeO5)3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1287934.
Persson, Kristin, & Project, Materials. Materials Data on Al2H12(SeO5)3 by Materials Project. United States. doi:10.17188/1287934.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Al2H12(SeO5)3 by Materials Project". United States. doi:10.17188/1287934. https://www.osti.gov/servlets/purl/1287934. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1287934,
title = {Materials Data on Al2H12(SeO5)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Al2H12(SeO5)3 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted octahedral geometry to six O2- atoms. There is three shorter (1.86 Å) and three longer (2.01 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.88 Å) and three longer (1.98 Å) Al–O bond length. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms.},
doi = {10.17188/1287934},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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