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Title: Materials Data on SrNdFeO4 by Materials Project

Abstract

SrNdFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.78 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.78 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Fe3+ atom to form distorted OSrNd4Fe octahedra that share corners with seventeen OSr2Nd2Fe2 octahedra, edges with eight OSrNd4Fe octahedra, and faces with four equivalent OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Fe3+ atom to form distorted OSr4NdFe octahedra that share corners with seventeen OSr2Nd2Fe2 octahedra, edges with eight OSrNd4Fe octahedra, and faces with four equivalent OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. Inmore » the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Fe3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 10–54°.« less

Publication Date:
Other Number(s):
mp-1218098
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; SrNdFeO4; Fe-Nd-O-Sr
OSTI Identifier:
1729375
DOI:
https://doi.org/10.17188/1729375

Citation Formats

The Materials Project. Materials Data on SrNdFeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729375.
The Materials Project. Materials Data on SrNdFeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1729375
The Materials Project. 2020. "Materials Data on SrNdFeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1729375. https://www.osti.gov/servlets/purl/1729375. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1729375,
title = {Materials Data on SrNdFeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {SrNdFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.78 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.78 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Fe3+ atom to form distorted OSrNd4Fe octahedra that share corners with seventeen OSr2Nd2Fe2 octahedra, edges with eight OSrNd4Fe octahedra, and faces with four equivalent OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Fe3+ atom to form distorted OSr4NdFe octahedra that share corners with seventeen OSr2Nd2Fe2 octahedra, edges with eight OSrNd4Fe octahedra, and faces with four equivalent OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Fe3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 10–54°.},
doi = {10.17188/1729375},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}