Materials Data on YSF by Materials Project
YSF crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to two equivalent S2- and six equivalent F1- atoms to form YS2F6 hexagonal bipyramids that share corners with six equivalent YS6 octahedra and edges with six equivalent YS2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. Both Y–S bond lengths are 2.77 Å. All Y–F bond lengths are 2.35 Å. In the second Y3+ site, Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent YS2F6 hexagonal bipyramids and edges with six equivalent YS6 octahedra. All Y–S bond lengths are 2.76 Å. S2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing SY4 trigonal pyramids. F1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms.
- 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:
- 1207163
- Report Number(s):
- mp-3632
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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