Materials Data on SrAl2O4 by Materials Project

doi:10.17188/1267372

Title: Materials Data on SrAl2O4 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-5492

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; SrAl2O4; Al-O-Sr

OSTI Identifier:: 1267372

DOI:: https://doi.org/10.17188/1267372

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                    The Materials Project. Materials Data on SrAl2O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267372.

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                    The Materials Project. Materials Data on SrAl2O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267372

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                    The Materials Project. 2020.  
"Materials Data on SrAl2O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267372.  https://www.osti.gov/servlets/purl/1267372. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1267372,

  title        = {Materials Data on SrAl2O4 by Materials Project},

  author       = {The Materials Project},

  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         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267372

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