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DOE OSTI2020

Materials Data on YSF by Materials Project

YSF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent F1- atoms. There are four shorter (2.82 Å) and one longer (2.85 Å) Y–S bond lengths. All Y–F bond lengths are 2.47 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Y3+ atoms. F1- is bonded to four equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing FY4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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.

36 MATERIALS SCIENCE↗