Materials Data on CsSbS(O2F)2 by Materials Project
CsSbS(O2F)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to six O2- and five F1- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.55 Å. There are a spread of Cs–F bond distances ranging from 3.01–3.37 Å. Sb3+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There are one shorter (2.18 Å) and one longer (2.30 Å) Sb–O bond lengths. There is one shorter (1.96 Å) and one longer (1.98 Å) Sb–F bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sb3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Sb3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Sb3+ atom.