Materials Data on Cs2OsBrClF4 by Materials Project

Abstract

Cs2OsBrClF4 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent Br1-, two equivalent Cl1-, and eight equivalent F1- atoms to form distorted CsBr2Cl2F8 cuboctahedra that share corners with twelve equivalent CsBr2Cl2F8 cuboctahedra, faces with six equivalent CsBr2Cl2F8 cuboctahedra, and faces with four equivalent OsBrClF4 octahedra. Both Cs–Br bond lengths are 3.65 Å. Both Cs–Cl bond lengths are 3.64 Å. All Cs–F bond lengths are 3.43 Å. Os4+ is bonded to one Br1-, one Cl1-, and four equivalent F1- atoms to form distorted OsBrClF4 octahedra that share faces with eight equivalent CsBr2Cl2F8 cuboctahedra. The Os–Br bond length is 2.51 Å. The Os–Cl bond length is 2.35 Å. All Os–F bond lengths are 1.97 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Os4+ atom. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Os4+ atom. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Os4+ atom.