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Title: Materials Data on Ba6Gd2Fe4O15 by Materials Project

Abstract

Ba6Gd2Fe4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first 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 2.58–3.38 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 2.70–3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six FeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.37 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. All Fe–Omore » bond lengths are 1.88 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent GdO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–40°. There are a spread of Fe–O bond distances ranging from 1.85–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Gd3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Gd3+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Gd3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Gd3+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Gd3+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Gd3+, and one Fe3+ atom.« less

Publication Date:
Other Number(s):
mp-1215063
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; Ba6Gd2Fe4O15; Ba-Fe-Gd-O
OSTI Identifier:
1728788
DOI:
https://doi.org/10.17188/1728788

Citation Formats

The Materials Project. Materials Data on Ba6Gd2Fe4O15 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1728788.
The Materials Project. Materials Data on Ba6Gd2Fe4O15 by Materials Project. United States. doi:https://doi.org/10.17188/1728788
The Materials Project. 2019. "Materials Data on Ba6Gd2Fe4O15 by Materials Project". United States. doi:https://doi.org/10.17188/1728788. https://www.osti.gov/servlets/purl/1728788. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1728788,
title = {Materials Data on Ba6Gd2Fe4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6Gd2Fe4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first 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 2.58–3.38 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 2.70–3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six FeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.37 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. All Fe–O bond lengths are 1.88 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent GdO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–40°. There are a spread of Fe–O bond distances ranging from 1.85–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Gd3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Gd3+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Gd3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Gd3+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Gd3+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Gd3+, and one Fe3+ atom.},
doi = {10.17188/1728788},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}