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DOE OSTI2020

Materials Data on Yb3(SF2)2 by Materials Project

Yb3F4S2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent F1- atoms. There are one shorter (2.75 Å) and four longer (3.09 Å) Yb–S bond lengths. All Yb–F bond lengths are 2.30 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Yb–F bond lengths are 2.32 Å. S2- is bonded in a 1-coordinate geometry to five equivalent Yb+2.67+ atoms. F1- is bonded to four Yb+2.67+ atoms to form a mixture of corner and edge-sharing FYb4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YbSF by Materials Project

SFYb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to two equivalent S2- and six equivalent F1- atoms to form YbS2F6 hexagonal bipyramids that share corners with six equivalent YbS6 octahedra and edges with six equivalent YbS2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. Both Yb–S bond lengths are 3.00 Å. All Yb–F bond lengths are 2.36 Å. In the second Yb3+ site, Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent YbS2F6 hexagonal bipyramids and edges with six equivalent YbS6 octahedra. All Yb–S bond lengths are 2.74 Å. S2- is bonded to four Yb3+ atoms to form a mixture of distorted edge and corner-sharing SYb4 trigonal pyramids. F1- is bonded in a trigonal planar geometry to three equivalent Yb3+ atoms.

36 MATERIALS SCIENCE↗