Materials Data on YTiF5 by Materials Project
YTiF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Y–F bond distances ranging from 2.10–2.22 Å. Ti2+ is bonded to six F1- atoms to form distorted TiF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (2.02 Å) and four longer (2.44 Å) Ti–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Y3+ and two equivalent Ti2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Y3+ and two equivalent Ti2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Y3+ and one Ti2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Y3+ and two equivalent Ti2+ atoms. The F–Y bond length is 2.22 Å. Both F–Ti bond lengths are 2.44 Å.
- 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:
- 1319440
- Report Number(s):
- mvc-15370
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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