Materials Data on SrBiS2F by Materials Project

Abstract

SrFBiS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent F1- atoms. All Sr–S bond lengths are 3.14 Å. All Sr–F bond lengths are 2.51 Å. Bi3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Bi–S bond distances ranging from 2.51–3.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBi5 square pyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and one Bi3+ atom. F1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra.