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Title: Materials Data on Ba2Fe2O5 by Materials Project

Abstract

Ba2Fe2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first 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 2.57–3.10 Å. In the second 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 2.59–3.18 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 2.79–3.06 Å. In the fourth 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 2.79–3.27 Å. In the fifth 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 2.74–3.09 Å. In the sixth 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 2.77–3.32 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to elevenmore » O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.16 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO5 square pyramid and corners with two FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.96 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO5 square pyramids and a cornercorner with one FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.84–1.94 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Fe–O bond distances ranging from 1.83–1.93 Å. In the fifth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the sixth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and corners with three FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three FeO5 square pyramids, and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 2.04–2.25 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Fe3+ atom. In the third O2- site, O2- is bonded to four Ba2+ and one Fe3+ atom to form distorted corner-sharing OBa4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 37°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two Fe3+ atoms to form distorted OBa4Fe2 octahedra that share corners with two OBa4Fe2 octahedra, a cornercorner with one OBa4Fe trigonal bipyramid, an edgeedge with one OBa4Fe2 octahedra, and faces with three OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 54–56°.« less

Authors:
Publication Date:
Other Number(s):
mp-1196071
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; Ba2Fe2O5; Ba-Fe-O
OSTI Identifier:
1684064
DOI:
https://doi.org/10.17188/1684064

Citation Formats

The Materials Project. Materials Data on Ba2Fe2O5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684064.
The Materials Project. Materials Data on Ba2Fe2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1684064
The Materials Project. 2019. "Materials Data on Ba2Fe2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1684064. https://www.osti.gov/servlets/purl/1684064. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684064,
title = {Materials Data on Ba2Fe2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Fe2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first 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 2.57–3.10 Å. In the second 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 2.59–3.18 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 2.79–3.06 Å. In the fourth 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 2.79–3.27 Å. In the fifth 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 2.74–3.09 Å. In the sixth 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 2.77–3.32 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.16 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO5 square pyramid and corners with two FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.96 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO5 square pyramids and a cornercorner with one FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.84–1.94 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Fe–O bond distances ranging from 1.83–1.93 Å. In the fifth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the sixth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and corners with three FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three FeO5 square pyramids, and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 2.04–2.25 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Fe3+ atom. In the third O2- site, O2- is bonded to four Ba2+ and one Fe3+ atom to form distorted corner-sharing OBa4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 37°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two Fe3+ atoms to form distorted OBa4Fe2 octahedra that share corners with two OBa4Fe2 octahedra, a cornercorner with one OBa4Fe trigonal bipyramid, an edgeedge with one OBa4Fe2 octahedra, and faces with three OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 54–56°.},
doi = {10.17188/1684064},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}