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Title: Materials Data on SrAl2O4 by Materials Project

Abstract

SrAl2O4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.73 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with twelve AlO4 tetrahedra. There are three shorter (2.54 Å) and three longer (2.68 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.03 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–70°. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with fourmore » equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–76°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-5492
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; SrAl2O4; Al-O-Sr
OSTI Identifier:
1267372
DOI:
10.17188/1267372

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SrAl2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267372.
Persson, Kristin, & Project, Materials. Materials Data on SrAl2O4 by Materials Project. United States. doi:10.17188/1267372.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SrAl2O4 by Materials Project". United States. doi:10.17188/1267372. https://www.osti.gov/servlets/purl/1267372. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1267372,
title = {Materials Data on SrAl2O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SrAl2O4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.73 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with twelve AlO4 tetrahedra. There are three shorter (2.54 Å) and three longer (2.68 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.03 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–70°. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–76°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms.},
doi = {10.17188/1267372},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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