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Title: Materials Data on Sr2Nd(FeO3)3 by Materials Project

Abstract

Sr2Nd(FeO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.02 Å. Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.47–3.11 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent O sites. In the first O site, O is bondedmore » in a 6-coordinate geometry to three equivalent Sr, one Nd, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Nd, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, two equivalent Nd, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, two equivalent Nd, and two equivalent Fe atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Nd, and two Fe atoms.« less

Publication Date:
Other Number(s):
mp-1218798
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; Sr2Nd(FeO3)3; Fe-Nd-O-Sr
OSTI Identifier:
1752587
DOI:
https://doi.org/10.17188/1752587

Citation Formats

The Materials Project. Materials Data on Sr2Nd(FeO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752587.
The Materials Project. Materials Data on Sr2Nd(FeO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1752587
The Materials Project. 2020. "Materials Data on Sr2Nd(FeO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1752587. https://www.osti.gov/servlets/purl/1752587. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1752587,
title = {Materials Data on Sr2Nd(FeO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2Nd(FeO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.02 Å. Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.47–3.11 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Nd, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Nd, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, two equivalent Nd, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, two equivalent Nd, and two equivalent Fe atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Nd, and two Fe atoms.},
doi = {10.17188/1752587},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}