U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaFe(Si2O5)2 by Materials Project
Abstract
BaFeSi4O10 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (2.99 Å) Ba–O bond lengths. Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.02 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe2+, and one Si4+ atom.
- Publication Date:
- Other Number(s):
- mp-19165
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Fe-O-Si; BaFe(Si2O5)2; crystal structure
- OSTI Identifier:
- 1193989
- DOI:
- https://doi.org/10.17188/1193989
Citation Formats
Materials Data on BaFe(Si2O5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193989.
Materials Data on BaFe(Si2O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1193989
2020.
"Materials Data on BaFe(Si2O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1193989. https://www.osti.gov/servlets/purl/1193989. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1193989,
title = {Materials Data on BaFe(Si2O5)2 by Materials Project},
abstractNote = {BaFeSi4O10 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (2.99 Å) Ba–O bond lengths. Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.02 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe2+, and one Si4+ atom.},
doi = {10.17188/1193989},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 04:00:00 UTC 2020},
month = {Thu Apr 30 04:00:00 UTC 2020}
}