U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2FeBrO3 by Materials Project
Abstract
Ba2FeO3Br crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ba2FeO3Br sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.75 Å. All Ba–Br bond lengths are 3.28 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 2.76–2.94 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.75 Å. All Ba–Br bond lengths are 3.25 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 2.75–2.94 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are one shorter (1.91 Å) and four longer (2.10 Å) Fe–O bond lengths. In the second Fe3+ site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1214726
- 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; Ba2FeBrO3; Ba-Br-Fe-O
- OSTI Identifier:
- 1672538
- DOI:
- https://doi.org/10.17188/1672538
Citation Formats
The Materials Project. Materials Data on Ba2FeBrO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1672538.
The Materials Project. Materials Data on Ba2FeBrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1672538
The Materials Project. 2020.
"Materials Data on Ba2FeBrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1672538. https://www.osti.gov/servlets/purl/1672538. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1672538,
title = {Materials Data on Ba2FeBrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2FeO3Br crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ba2FeO3Br sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.75 Å. All Ba–Br bond lengths are 3.28 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 2.76–2.94 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.75 Å. All Ba–Br bond lengths are 3.25 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 2.75–2.94 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are one shorter (1.91 Å) and four longer (2.10 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are one shorter (1.91 Å) and four longer (2.10 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Fe3+ atom to form distorted OBa5Fe octahedra that share corners with sixteen OBa5Fe octahedra, edges with eight OBa5Fe octahedra, and faces with four equivalent OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form distorted OBa4Fe2 octahedra that share corners with eight OBa5Fe octahedra, edges with two equivalent OBa4Fe2 octahedra, and faces with six OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form distorted OBa4Fe2 octahedra that share corners with eight OBa5Fe octahedra, edges with two equivalent OBa4Fe2 octahedra, and faces with six OBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 18–56°. In the fourth O2- site, O2- is bonded to five Ba2+ and one Fe3+ atom to form distorted OBa5Fe octahedra that share corners with sixteen OBa4Fe2 octahedra, edges with eight OBa5Fe octahedra, and faces with four equivalent OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms.},
doi = {10.17188/1672538},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}