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Title: Materials Data on SmGd3Al4O12 by Materials Project

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 » 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.« less

Publication Date:
Other Number(s):
mp-1219063
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; SmGd3Al4O12; Al-Gd-O-Sm
OSTI Identifier:
1679751
DOI:
https://doi.org/10.17188/1679751

Citation Formats

The Materials Project. Materials Data on SmGd3Al4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679751.
The Materials Project. Materials Data on SmGd3Al4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1679751
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
@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 = {2020},
month = {5}
}