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DOE OSTI2020

Materials Data on LaSF by Materials Project

LaSF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent F1- atoms. There are one shorter (2.93 Å) and four longer (2.99 Å) La–S bond lengths. All La–F bond lengths are 2.60 Å. S2- is bonded in a 5-coordinate geometry to five equivalent La3+ and four equivalent F1- atoms. All S–F bond lengths are 3.19 Å. F1- is bonded to four equivalent La3+ and four equivalent S2- atoms to form a mixture of distorted face and edge-sharing FLa4S4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on La2S2F by Materials Project

La2S2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one La2S2F cluster. La+2.50+ is bonded in a linear geometry to one S2- and one F1- atom. The La–S bond length is 2.36 Å. The La–F bond length is 2.43 Å. S2- is bonded in a single-bond geometry to one La+2.50+ atom. F1- is bonded in a linear geometry to two equivalent La+2.50+ atoms.

36 MATERIALS SCIENCE↗