Materials Data on BaF2 by Materials Project
Abstract
BaF2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.10 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms. In the second F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-555585
- 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; BaF2; Ba-F
- OSTI Identifier:
- 1268890
- DOI:
- https://doi.org/10.17188/1268890
Citation Formats
The Materials Project. Materials Data on BaF2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268890.
The Materials Project. Materials Data on BaF2 by Materials Project. United States. doi:https://doi.org/10.17188/1268890
The Materials Project. 2020.
"Materials Data on BaF2 by Materials Project". United States. doi:https://doi.org/10.17188/1268890. https://www.osti.gov/servlets/purl/1268890. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268890,
title = {Materials Data on BaF2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaF2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.10 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms. In the second F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.},
doi = {10.17188/1268890},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}
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