Materials Data on Ba2S2O3F2 by Materials Project
Ba2S2O3F2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are one shorter (2.82 Å) and two longer (2.84 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.64–2.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.98 Å. There are a spread of Ba–F bond distances ranging from 2.72–2.93 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.52 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one S2+, and one F1- atom. The O–F bond length is 2.87 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one S2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Ba2+ and one O2- atom. In the second F1- site, F1- is bonded to four Ba2+ atoms to form distorted corner-sharing FBa4 tetrahedra.