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Title: Materials Data on BaGdFe4O7 by Materials Project

Abstract

BaGdFe4O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.34 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with twelve FeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.41 Å. There are three 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 GdO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–O bond distances ranging from 1.90–1.93 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 GdO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 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 GdO6 octahedra and corners with six FeO4more » tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.25+ atoms to form corner-sharing OFe4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Gd3+, and two equivalent Fe+2.25+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Gd3+, and two Fe+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Gd3+, and two Fe+2.25+ atoms. In the fifth O2- site, O2- is bonded to one Ba2+, one Gd3+, and two Fe+2.25+ atoms to form distorted OBaGdFe2 trigonal pyramids that share corners with two equivalent OFe4 tetrahedra, a cornercorner with one OBaGdFe2 trigonal pyramid, and an edgeedge with one OBaGdFe2 trigonal pyramid.« less

Authors:
Publication Date:
Other Number(s):
mp-1193020
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; BaGdFe4O7; Ba-Fe-Gd-O
OSTI Identifier:
1709985
DOI:
https://doi.org/10.17188/1709985

Citation Formats

The Materials Project. Materials Data on BaGdFe4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1709985.
The Materials Project. Materials Data on BaGdFe4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1709985
The Materials Project. 2020. "Materials Data on BaGdFe4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1709985. https://www.osti.gov/servlets/purl/1709985. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1709985,
title = {Materials Data on BaGdFe4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaGdFe4O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.34 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with twelve FeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.41 Å. There are three 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 GdO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–O bond distances ranging from 1.90–1.93 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 GdO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 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 GdO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.25+ atoms to form corner-sharing OFe4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Gd3+, and two equivalent Fe+2.25+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Gd3+, and two Fe+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Gd3+, and two Fe+2.25+ atoms. In the fifth O2- site, O2- is bonded to one Ba2+, one Gd3+, and two Fe+2.25+ atoms to form distorted OBaGdFe2 trigonal pyramids that share corners with two equivalent OFe4 tetrahedra, a cornercorner with one OBaGdFe2 trigonal pyramid, and an edgeedge with one OBaGdFe2 trigonal pyramid.},
doi = {10.17188/1709985},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}