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Title: Materials Data on NdAl11O18 by Materials Project

Abstract

NdAl11O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.22 Å) and two longer (2.42 Å) Nd–O bond lengths. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.52–2.50 Å. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.55–2.35 Å. In the third Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.57–2.56 Å. In the fourth Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.53–2.34 Å. In the fifth Al3+ site, Al3+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.59–2.04 Å. In the sixth Al3+ site, Al3+ is bonded in a 5-coordinate geometry to fivemore » O2- atoms. There are a spread of Al–O bond distances ranging from 1.51–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nd3+ and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-757092
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; NdAl11O18; Al-Nd-O
OSTI Identifier:
1290701
DOI:
https://doi.org/10.17188/1290701

Citation Formats

The Materials Project. Materials Data on NdAl11O18 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1290701.
The Materials Project. Materials Data on NdAl11O18 by Materials Project. United States. doi:https://doi.org/10.17188/1290701
The Materials Project. 2019. "Materials Data on NdAl11O18 by Materials Project". United States. doi:https://doi.org/10.17188/1290701. https://www.osti.gov/servlets/purl/1290701. Pub date:Tue Oct 22 00:00:00 EDT 2019
@article{osti_1290701,
title = {Materials Data on NdAl11O18 by Materials Project},
author = {The Materials Project},
abstractNote = {NdAl11O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.22 Å) and two longer (2.42 Å) Nd–O bond lengths. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.52–2.50 Å. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.55–2.35 Å. In the third Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.57–2.56 Å. In the fourth Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.53–2.34 Å. In the fifth Al3+ site, Al3+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.59–2.04 Å. In the sixth Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.51–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nd3+ and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ atoms.},
doi = {10.17188/1290701},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {10}
}