Materials Data on SmGd3Al4O12 by Materials Project

doi:10.17188/1679751

Title: Materials Data on SmGd3Al4O12 by Materials Project

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Abstract

Gd3SmAl4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.62 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.63 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.63 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°.more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1219063

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; SmGd3Al4O12; Al-Gd-O-Sm

OSTI Identifier:: 1679751

DOI:: https://doi.org/10.17188/1679751

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                    The Materials Project. Materials Data on SmGd3Al4O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679751.

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                    The Materials Project. Materials Data on SmGd3Al4O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679751

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                    The Materials Project. 2020.  
"Materials Data on SmGd3Al4O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679751.  https://www.osti.gov/servlets/purl/1679751. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1679751,

  title        = {Materials Data on SmGd3Al4O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Gd3SmAl4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.62 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.63 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.63 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There is four shorter (1.92 Å) and two longer (1.94 Å) Al–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Sm3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Sm3+, and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Sm3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Sm3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Gd3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Sm3+, and two Al3+ atoms.},

  doi          = {10.17188/1679751},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1679751

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