Materials Data on NaAgI2O3 by Materials Project

Abstract

NaIO3AgI crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgI sheets oriented in the (0, 0, 1) direction and two NaIO3 sheets oriented in the (0, 0, 1) direction. In each AgI sheet, Ag1+ is bonded in a 4-coordinate geometry to three equivalent I2+ atoms. There are a spread of Ag–I bond distances ranging from 2.75–2.81 Å. I2+ is bonded in a distorted trigonal planar geometry to three equivalent Ag1+ atoms. In each NaIO3 sheet, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one O2-, and two equivalent I2+ atoms. The O–O bond length is 1.37 Å. There are one shorter (2.52 Å) and one longer (2.74 Å) O–I bond lengths. In the second O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one I2+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one O2- atom. I2+ is bonded in a 3-coordinate geometry to three O2- atoms.