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Title: Materials Data on Nd3GdAl4O12 by Materials Project

Abstract

GdNd3Al4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Gd3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.79 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–3.00 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–3.00 Å. In the third Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–3.00 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 17–24°. There are a spread of Al–O bond distances ranging from 1.91–1.93 Å. 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 17–21°. There aremore » a spread of Al–O bond distances ranging from 1.91–1.93 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, three Nd3+, and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, three Nd3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, three Nd3+, and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Nd3+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Nd3+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two equivalent Nd3+, and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+, two equivalent Nd3+, and two equivalent Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1220286
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; Nd3GdAl4O12; Al-Gd-Nd-O
OSTI Identifier:
1738506
DOI:
https://doi.org/10.17188/1738506

Citation Formats

The Materials Project. Materials Data on Nd3GdAl4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738506.
The Materials Project. Materials Data on Nd3GdAl4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1738506
The Materials Project. 2020. "Materials Data on Nd3GdAl4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1738506. https://www.osti.gov/servlets/purl/1738506. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738506,
title = {Materials Data on Nd3GdAl4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {GdNd3Al4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Gd3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.79 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–3.00 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–3.00 Å. In the third Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–3.00 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 17–24°. There are a spread of Al–O bond distances ranging from 1.91–1.93 Å. 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 17–21°. There are a spread of Al–O bond distances ranging from 1.91–1.93 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, three Nd3+, and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, three Nd3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, three Nd3+, and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Nd3+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Nd3+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two equivalent Nd3+, and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+, two equivalent Nd3+, and two equivalent Al3+ atoms.},
doi = {10.17188/1738506},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}