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Title: Materials Data on Ba2Fe3O8 by Materials Project

Abstract

Ba2Fe3O8 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Ba2Fe3O8 sheet oriented in the (0, 0, 1) direction. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.77–2.89 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with four equivalent FeO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent FeO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.09 Å) Fe–O bondmore » lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Ba and two equivalent Fe atoms. In the second O site, O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Fe atoms. In the third O site, O is bonded to four equivalent Ba and two Fe atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mvc-11008
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; Ba2Fe3O8; Ba-Fe-O
OSTI Identifier:
1318082
DOI:
https://doi.org/10.17188/1318082

Citation Formats

The Materials Project. Materials Data on Ba2Fe3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318082.
The Materials Project. Materials Data on Ba2Fe3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1318082
The Materials Project. 2020. "Materials Data on Ba2Fe3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1318082. https://www.osti.gov/servlets/purl/1318082. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1318082,
title = {Materials Data on Ba2Fe3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Fe3O8 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Ba2Fe3O8 sheet oriented in the (0, 0, 1) direction. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.77–2.89 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with four equivalent FeO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent FeO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.09 Å) Fe–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Ba and two equivalent Fe atoms. In the second O site, O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Fe atoms. In the third O site, O is bonded to four equivalent Ba and two Fe atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1318082},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}