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Title: Materials Data on Ba4NbFeO8 by Materials Project

Abstract

Ba4NbFeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra and corners with three equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ba–O bond distances ranging from 2.56–2.84 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.36 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three equivalent BaO6 pentagonal pyramids, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread ofmore » Nb–O bond distances ranging from 1.92–2.25 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nb5+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ba2+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Nb5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1022809
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba4NbFeO8; Ba-Fe-Nb-O
OSTI Identifier:
1355004
DOI:
https://doi.org/10.17188/1355004

Citation Formats

The Materials Project. Materials Data on Ba4NbFeO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1355004.
The Materials Project. Materials Data on Ba4NbFeO8 by Materials Project. United States. doi:https://doi.org/10.17188/1355004
The Materials Project. 2020. "Materials Data on Ba4NbFeO8 by Materials Project". United States. doi:https://doi.org/10.17188/1355004. https://www.osti.gov/servlets/purl/1355004. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1355004,
title = {Materials Data on Ba4NbFeO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4NbFeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra and corners with three equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ba–O bond distances ranging from 2.56–2.84 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.36 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three equivalent BaO6 pentagonal pyramids, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Nb–O bond distances ranging from 1.92–2.25 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nb5+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ba2+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Nb5+ atom.},
doi = {10.17188/1355004},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}