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Title: Materials Data on SrNd3AlCuO8 by Materials Project

Abstract

SrNd3CuAlO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.71 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.73 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.73 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.73 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.93–2.42 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Al–O bondmore » distances ranging from 1.84–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Nd3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to one Sr2+, four Nd3+, and one Al3+ atom to form distorted OSrNd4Al octahedra that share corners with five OSrNd4Al octahedra and edges with two equivalent OSr2Nd3Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OSr2Nd3Al octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three Nd3+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three Nd3+, one Cu2+, and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-1218168
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; SrNd3AlCuO8; Al-Cu-Nd-O-Sr
OSTI Identifier:
1753160
DOI:
https://doi.org/10.17188/1753160

Citation Formats

The Materials Project. Materials Data on SrNd3AlCuO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753160.
The Materials Project. Materials Data on SrNd3AlCuO8 by Materials Project. United States. doi:https://doi.org/10.17188/1753160
The Materials Project. 2020. "Materials Data on SrNd3AlCuO8 by Materials Project". United States. doi:https://doi.org/10.17188/1753160. https://www.osti.gov/servlets/purl/1753160. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1753160,
title = {Materials Data on SrNd3AlCuO8 by Materials Project},
author = {The Materials Project},
abstractNote = {SrNd3CuAlO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.71 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.73 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.73 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.73 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.93–2.42 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Al–O bond distances ranging from 1.84–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Nd3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to one Sr2+, four Nd3+, and one Al3+ atom to form distorted OSrNd4Al octahedra that share corners with five OSrNd4Al octahedra and edges with two equivalent OSr2Nd3Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OSr2Nd3Al octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three Nd3+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three Nd3+, one Cu2+, and one Al3+ atom.},
doi = {10.17188/1753160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}