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Title: Materials Data on Nd2AlNO3 by Materials Project

Abstract

Nd2AlO3N is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Nd–N bond length is 2.37 Å. There are four shorter (2.55 Å) and four longer (2.66 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Nd–N bond lengths are 2.66 Å. There are one shorter (2.39 Å) and four longer (2.66 Å) Nd–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 10°. The Al–N bond length is 2.02 Å. There are four shorter (1.87 Å) and one longer (2.17 Å) Al–O bond lengths. N3- is bonded to five Nd3+ and one Al3+ atom to form distorted NNd5Al octahedra that share a cornercorner with one ONd5Al octahedra, corners with four equivalent NNd5Al octahedra, edges with four equivalent NNd5Al octahedra, and edges with four equivalent ONd5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalentmore » O2- sites. In the first O2- site, O2- is bonded to five Nd3+ and one Al3+ atom to form distorted ONd5Al octahedra that share a cornercorner with one NNd5Al octahedra, corners with four equivalent ONd5Al octahedra, edges with four equivalent NNd5Al octahedra, and edges with four equivalent ONd5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Nd3+ and two equivalent Al3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-546679
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; Nd2AlNO3; Al-N-Nd-O
OSTI Identifier:
1267201
DOI:
10.17188/1267201

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nd2AlNO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267201.
Persson, Kristin, & Project, Materials. Materials Data on Nd2AlNO3 by Materials Project. United States. doi:10.17188/1267201.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nd2AlNO3 by Materials Project". United States. doi:10.17188/1267201. https://www.osti.gov/servlets/purl/1267201. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267201,
title = {Materials Data on Nd2AlNO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nd2AlO3N is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Nd–N bond length is 2.37 Å. There are four shorter (2.55 Å) and four longer (2.66 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Nd–N bond lengths are 2.66 Å. There are one shorter (2.39 Å) and four longer (2.66 Å) Nd–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 10°. The Al–N bond length is 2.02 Å. There are four shorter (1.87 Å) and one longer (2.17 Å) Al–O bond lengths. N3- is bonded to five Nd3+ and one Al3+ atom to form distorted NNd5Al octahedra that share a cornercorner with one ONd5Al octahedra, corners with four equivalent NNd5Al octahedra, edges with four equivalent NNd5Al octahedra, and edges with four equivalent ONd5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Nd3+ and one Al3+ atom to form distorted ONd5Al octahedra that share a cornercorner with one NNd5Al octahedra, corners with four equivalent ONd5Al octahedra, edges with four equivalent NNd5Al octahedra, and edges with four equivalent ONd5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Nd3+ and two equivalent Al3+ atoms.},
doi = {10.17188/1267201},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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