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DOE OSTI2020

Materials Data on CsIO3 by Materials Project

CsIO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one hydriodic acid molecule and one CsO3 framework. In the CsO3 framework, Cs1+ is bonded to six equivalent O2- atoms to form corner-sharing CsO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–O bond lengths are 2.30 Å. O2- is bonded in a linear geometry to two equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsIO3 by Materials Project

CsIO3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form a mixture of distorted face and corner-sharing CsO12 cuboctahedra. There are a spread of Cs–O bond distances ranging from 3.30–3.60 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗