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DOE OSTI2020

Materials Data on AgIO3 by Materials Project

AgIO3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgIO3 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded to three equivalent Ag1+ and one I5+ atom to form a mixture of distorted edge and corner-sharing OAg3I tetrahedra. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgIO3 by Materials Project

AgIO3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and three I5+ atoms. There are a spread of O–I bond distances ranging from 1.86–2.83 Å. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one I5+ atom. The O–I bond length is 1.87 Å. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to five O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgIO3 by Materials Project

AgIO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded to six O2- atoms to form corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Ag–O bond distances ranging from 2.46–2.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗