Materials Data on BaTiOF4 by Materials Project
BaTiOF4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. Both Ba–O bond lengths are 3.05 Å. There are a spread of Ba–F bond distances ranging from 2.71–3.13 Å. Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Ti–O bond lengths are 1.87 Å. There are a spread of Ti–F bond distances ranging from 1.88–2.00 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Ti4+ 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:
- 1192235
- Report Number(s):
- mp-16915
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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