Materials Data on KSbC6Br5 by Materials Project

Abstract

KSbBr5(C)6 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of two benzene molecules and one KSbBr5 sheet oriented in the (0, 0, 1) direction. In the KSbBr5 sheet, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.46–3.75 Å. Sb3+ is bonded in a square pyramidal geometry to five Br1- atoms. There are a spread of Sb–Br bond distances ranging from 2.61–2.69 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing BrK4Sb square pyramids. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to one K1+ and one Sb3+ atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to one K1+ and one Sb3+ atom.