Materials Data on BaBOF3 by Materials Project
BaBOF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to three equivalent O2- and seven F1- atoms. There are one shorter (2.69 Å) and two longer (2.90 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.81–2.98 Å. B3+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The B–O bond length is 1.35 Å. There is one shorter (1.46 Å) and two longer (1.51 Å) B–F bond length. O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Ba2+ and one B3+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1189715
- Report Number(s):
- mp-13680
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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