High-Pressure Synthesis of the Iodide Carbonate Na5(CO3)2I

Abstract

Here, we present the synthesis of a novel quaternary compound, iodide carbonate Na5(CO3)2I, at 18(1) and 25.1(5) GPa in laser-heated diamond anvil cells. Single-crystal synchrotron X-ray diffraction provides accurate structural data for Na5(CO3)2I and shows that the structure of the material can be described as built of INa8 square prisms, distorted NaO6 octahedra, and trigonal planar CO32− units. Decompression experiments show that the novel iodide carbonate is recoverable in the N2 atmosphere to ambient conditions. Our ab initio calculations agree well with the experimental structural data, provide the equation of state, and shed light on the chemical bonding and electronic properties of the new compound.