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Title: Materials Data on BaHoFe4O7 by Materials Project

Abstract

BaHoFe4O7 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.37 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with twelve FeO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.23–2.35 Å. There are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent HoO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Fe–O bond distances ranging from 1.92–1.94 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent HoO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent HoO6 octahedra andmore » corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent HoO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Ho3+, and two Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Ho3+, and two Fe+2.25+ atoms. In the third O2- site, O2- is bonded to one Ba2+, one Ho3+, and two Fe+2.25+ atoms to form distorted corner-sharing OBaHoFe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ho3+, and two Fe+2.25+ atoms. In the fifth O2- site, O2- is bonded to one Ba2+, one Ho3+, and two Fe+2.25+ atoms to form distorted corner-sharing OBaHoFe2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ho3+, and two Fe+2.25+ atoms. In the seventh O2- site, O2- is bonded to four Fe+2.25+ atoms to form corner-sharing OFe4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1194202
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; BaHoFe4O7; Ba-Fe-Ho-O
OSTI Identifier:
1758710
DOI:
https://doi.org/10.17188/1758710

Citation Formats

The Materials Project. Materials Data on BaHoFe4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758710.
The Materials Project. Materials Data on BaHoFe4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1758710
The Materials Project. 2020. "Materials Data on BaHoFe4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1758710. https://www.osti.gov/servlets/purl/1758710. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758710,
title = {Materials Data on BaHoFe4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaHoFe4O7 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.37 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with twelve FeO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.23–2.35 Å. There are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent HoO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Fe–O bond distances ranging from 1.92–1.94 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent HoO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent HoO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent HoO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Ho3+, and two Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Ho3+, and two Fe+2.25+ atoms. In the third O2- site, O2- is bonded to one Ba2+, one Ho3+, and two Fe+2.25+ atoms to form distorted corner-sharing OBaHoFe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ho3+, and two Fe+2.25+ atoms. In the fifth O2- site, O2- is bonded to one Ba2+, one Ho3+, and two Fe+2.25+ atoms to form distorted corner-sharing OBaHoFe2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ho3+, and two Fe+2.25+ atoms. In the seventh O2- site, O2- is bonded to four Fe+2.25+ atoms to form corner-sharing OFe4 tetrahedra.},
doi = {10.17188/1758710},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}