Materials Data on Na2TiF6 by Materials Project
Na2TiF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent TiF6 octahedra, an edgeedge with one TiF6 octahedra, and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Na–F bond distances ranging from 2.32–2.39 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with twelve equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There is three shorter (1.90 Å) and three longer (1.91 Å) Ti–F bond length. In the second Ti4+ site, Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share edges with six equivalent NaF6 octahedra. All Ti–F bond lengths are 1.90 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ 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:
- 1192878
- Report Number(s):
- mp-18075
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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