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Title: Materials Data on BaNb4(FeO7)2 by Materials Project

Abstract

BaNb4(FeO7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 3.07–3.45 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Nb–O bond distances ranging from 1.83–1.96 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Nb–O bond distances ranging from 1.83–1.92 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NbO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that sharemore » corners with six NbO4 tetrahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Fe–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one Fe3+ atom.« less

Publication Date:
Other Number(s):
mp-1096871
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; BaNb4(FeO7)2; Ba-Fe-Nb-O
OSTI Identifier:
1746854
DOI:
https://doi.org/10.17188/1746854

Citation Formats

The Materials Project. Materials Data on BaNb4(FeO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746854.
The Materials Project. Materials Data on BaNb4(FeO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1746854
The Materials Project. 2020. "Materials Data on BaNb4(FeO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1746854. https://www.osti.gov/servlets/purl/1746854. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1746854,
title = {Materials Data on BaNb4(FeO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaNb4(FeO7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 3.07–3.45 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Nb–O bond distances ranging from 1.83–1.96 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Nb–O bond distances ranging from 1.83–1.92 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NbO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NbO4 tetrahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Fe–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one Fe3+ atom.},
doi = {10.17188/1746854},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}