Materials Data on Ba4Cu2IBrO4 by Materials Project

Abstract

Ba4Cu2O4IBr crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three O2-, one I1-, and two equivalent Br1- atoms. There are one shorter (2.61 Å) and two longer (2.63 Å) Ba–O bond lengths. The Ba–I bond length is 3.60 Å. Both Ba–Br bond lengths are 3.58 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three O2-, two equivalent I1-, and one Br1- atom. There are two shorter (2.61 Å) and one longer (2.63 Å) Ba–O bond lengths. Both Ba–I bond lengths are 3.62 Å. The Ba–Br bond length is 3.61 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Cu1+ atom to form corner-sharing OBa3Cu tetrahedra. In the second O2- site, O2- is bonded to three Ba2+ and one Cu1+ atom to form corner-sharing OBa3Cu tetrahedra. I1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.