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Title: Materials Data on Ba2Fe6O11 by Materials Project

Abstract

Ba2Fe6O11 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with four FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.09 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges withmore » four equivalent FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.12 Å) Fe–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded to two Ba2+ and two equivalent Fe3+ atoms to form distorted OBa2Fe2 tetrahedra that share corners with four equivalent OBa2Fe2 tetrahedra and a cornercorner with one OBaFe3 trigonal pyramid. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and three Fe3+ atoms to form distorted OBaFe3 trigonal pyramids that share corners with two equivalent OBa2Fe2 tetrahedra and a cornercorner with one OBaFe3 trigonal pyramid. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-652683
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; Ba2Fe6O11; Ba-Fe-O
OSTI Identifier:
1281176
DOI:
10.17188/1281176

Citation Formats

The Materials Project. Materials Data on Ba2Fe6O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281176.
The Materials Project. Materials Data on Ba2Fe6O11 by Materials Project. United States. doi:10.17188/1281176.
The Materials Project. 2020. "Materials Data on Ba2Fe6O11 by Materials Project". United States. doi:10.17188/1281176. https://www.osti.gov/servlets/purl/1281176. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1281176,
title = {Materials Data on Ba2Fe6O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Fe6O11 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with four FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.09 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with four equivalent FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.12 Å) Fe–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded to two Ba2+ and two equivalent Fe3+ atoms to form distorted OBa2Fe2 tetrahedra that share corners with four equivalent OBa2Fe2 tetrahedra and a cornercorner with one OBaFe3 trigonal pyramid. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and three Fe3+ atoms to form distorted OBaFe3 trigonal pyramids that share corners with two equivalent OBa2Fe2 tetrahedra and a cornercorner with one OBaFe3 trigonal pyramid. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Fe3+ atoms.},
doi = {10.17188/1281176},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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