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Title: Materials Data on SrNbFeO6 by Materials Project

Abstract

SrNbFeO6 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.89 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Nb–O bond lengths are 2.00 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Fe–O bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Sr, one Nb, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, one Nb, and one Fe atom.

Publication Date:
Other Number(s):
mp-39995
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; SrNbFeO6; Fe-Nb-O-Sr
OSTI Identifier:
1207717
DOI:
https://doi.org/10.17188/1207717

Citation Formats

The Materials Project. Materials Data on SrNbFeO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207717.
The Materials Project. Materials Data on SrNbFeO6 by Materials Project. United States. doi:https://doi.org/10.17188/1207717
The Materials Project. 2020. "Materials Data on SrNbFeO6 by Materials Project". United States. doi:https://doi.org/10.17188/1207717. https://www.osti.gov/servlets/purl/1207717. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1207717,
title = {Materials Data on SrNbFeO6 by Materials Project},
author = {The Materials Project},
abstractNote = {SrNbFeO6 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.89 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Nb–O bond lengths are 2.00 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Fe–O bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Sr, one Nb, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, one Nb, and one Fe atom.},
doi = {10.17188/1207717},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}