Materials Data on Cs4IrO4 by Materials Project

Cs4IrO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.96 Å) and two longer (3.00 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.31 Å. Ir4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ir–O bond lengths are 1.94 Å. O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ir4+ atom.

Cs₄IrO₄（Cs4IrO4）结晶于单斜晶系C2/m空间群，其结构为三维结构。体系中存在两个不等价的Cs⁺（Cs1+）位点。在第一个Cs⁺位点，Cs⁺以畸变跷跷板型配位构型与四个等价的O²⁻（O2-）原子成键，Cs–O键长分为两组，较短键长为2.96 Å，较长键长为3.00 Å。在第二个Cs⁺位点，Cs⁺以六配位构型与六个等价的O²⁻原子成键，Cs–O键距分布范围为3.06~3.31 Å。Ir⁴⁺（Ir4+）以平面正方形配位构型与四个等价的O²⁻原子成键，所有Ir–O键长均为1.94 Å。O²⁻（O2-）以1配位构型与五个Cs⁺及一个Ir⁴⁺原子成键。